2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide

C11H7N3OS4 — CID 101496940

IUPAC2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide
SMILESO=C(Nc1cncnc1)C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C11H7N3OS4/c15-9(14-7-3-12-6-13-4-7)8-5-18-11(19-8)10-16-1-2-17-10/h1-6H,(H,14,15)
InChIKeyDIHWDUCHFZNOGZ-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.81
Rot. Bonds2

About 2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide

2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide (PubChem CID 101496940) has the molecular formula C11H7N3OS4 and a molecular weight of 325.47 g/mol. Its IUPAC name is 2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide
PubChem CID101496940
Molecular FormulaC11H7N3OS4
Molecular Weight325.47 g/mol
Exact Mass324.95
IUPAC Name2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide
SMILESO=C(Nc1cncnc1)C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C11H7N3OS4/c15-9(14-7-3-12-6-13-4-7)8-5-18-11(19-8)10-16-1-2-17-10/h1-6H,(H,14,15)
InChIKeyDIHWDUCHFZNOGZ-UHFFFAOYSA-N
XLogP3.81
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-N-pyridin-3-yl-1,3-dithiole-4-carboxamide
CID 11486816
N-pyrimidin-5-ylbenzamide
CID 68971843
3-amino-4-methyl-N-pyrimidin-5-ylbenzamide
CID 107587369
2-amino-N-pyrimidin-5-ylbenzamide
CID 107587397
N-pyrimidin-5-ylthiophene-3-carboxamide
CID 91557121
4-hydroxy-N-pyrimidin-5-ylbenzamide
CID 104862675
2-amino-6-methyl-N-pyrimidin-5-ylpyrimidine-4-carboxamide
CID 114220494
6-fluoro-N-pyrimidin-5-ylpyridine-3-carboxamide
CID 104856868
2-(pyrimidin-5-ylcarbamoyl)benzoic acid
CID 107587534
4-tert-butyl-N-pyrimidin-5-ylbenzamide
CID 76848988
4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 107589551
1-cyclopropyl-3-pyrimidin-5-ylurea
CID 104859363

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide?
The IUPAC name of 2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide (CID 101496940) is 2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide.
What is the SMILES notation for 2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide?
The canonical SMILES for 2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide is O=C(Nc1cncnc1)C1=CSC(=C2SC=CS2)S1.
What is the InChIKey of 2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide?
The InChIKey is DIHWDUCHFZNOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3OS4/c15-9(14-7-3-12-6-13-4-7)8-5-18-11(19-8)10-16-1-2-17-10/h1-6H,(H,14,15).
What are the key properties of 2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide?
2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide has a molecular weight of 325.47 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiol-2-ylidene)-N-pyrimidin-5-yl-1,3-dithiole-4-carboxamide is sourced from PubChem (CID 101496940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).