IT-901

CAT: 0127-BUP06236-02Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP06236-02Size:10 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

1584121-99-2

Purity

=98%

Smiles

C(C=1C2=C(C(OC)=CC1OC)C=CC=C2)=C3C(=O)NC(=S)NC3=O

Chemical Information

5-((2,4-dimethoxynaphthalen-1-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

CAS Number	1584121-99-2
PubChem CID	90082813
IUPAC Name	5-[(2,4-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Molecular Formula	C17H14N2O4S
Molecular Weight	342.4
XLogP	2.8
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	24
Formal Charge	0
Complexity	555

SMILES

COC1=CC(=C(C2=CC=CC=C21)C=C3C(=O)NC(=S)NC3=O)OC

InChI

InChI=1S/C17H14N2O4S/c1-22-13-8-14(23-2)11(9-5-3-4-6-10(9)13)7-12-15(20)18-17(24)19-16(12)21/h3-8H,1-2H3,(H2,18,19,20,21,24)

InChIKey

JHOPCCOYRKEHQU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1584121-99-2

CID: 90082813

Formula: C17H14N2O4S

MW: 342.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.4
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	342.06742811
Monoisotopic Mass	342.06742811
Topological Polar Surface Area	109 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	555
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes