3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide

C14H12IN5OS — CID 88896395

IUPAC3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(=S)[nH]c(I)c2C#N)c1
InChIInChI=1S/C14H12IN5OS/c1-7-3-4-8(13(21)17-2)5-10(7)18-12-9(6-16)11(15)19-14(22)20-12/h3-5H,1-2H3,(H,17,21)(H2,18,19,20,22)
InChIKeyTYIGDDLCJTVEMY-UHFFFAOYSA-N
MW425.26 g/mol
LogP3.03
Rot. Bonds3

About 3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide

3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide (PubChem CID 88896395) has the molecular formula C14H12IN5OS and a molecular weight of 425.26 g/mol. Its IUPAC name is 3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
PubChem CID88896395
Molecular FormulaC14H12IN5OS
Molecular Weight425.26 g/mol
Exact Mass424.98
IUPAC Name3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(=S)[nH]c(I)c2C#N)c1
InChIInChI=1S/C14H12IN5OS/c1-7-3-4-8(13(21)17-2)5-10(7)18-12-9(6-16)11(15)19-14(22)20-12/h3-5H,1-2H3,(H,17,21)(H2,18,19,20,22)
InChIKeyTYIGDDLCJTVEMY-UHFFFAOYSA-N
XLogP3.03
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 10300310
4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide
CID 63357613
3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide
CID 59082086
3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 11587673
3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane
CID 142201961
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 10278211
3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 58928535
3-benzamido-N,4-dimethylbenzamide
CID 17226324
5-methyl-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1H-pyrazole-4-carboxamide
CID 63998435
3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide
CID 33008844
3-[[5-cyano-6-(propylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 11522952
6-methyl-N-[2-methyl-5-(methylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 46439271

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide (CID 88896395) is 3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2nc(=S)[nH]c(I)c2C#N)c1.
What is the InChIKey of 3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide?
The InChIKey is TYIGDDLCJTVEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN5OS/c1-7-3-4-8(13(21)17-2)5-10(7)18-12-9(6-16)11(15)19-14(22)20-12/h3-5H,1-2H3,(H,17,21)(H2,18,19,20,22).
What are the key properties of 3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide?
3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide has a molecular weight of 425.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 88896395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).