N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide

C17H18N4OS — CID 17434437

IUPACN-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1nc(SC(C)C(=O)Nc2ccccc2C#N)nc(C)c1C
InChIInChI=1S/C17H18N4OS/c1-10-11(2)19-17(20-12(10)3)23-13(4)16(22)21-15-8-6-5-7-14(15)9-18/h5-8,13H,1-4H3,(H,21,22)
InChIKeyCDJOGQHSARDINF-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.39
Rot. Bonds4

About N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide

N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 17434437) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID17434437
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1nc(SC(C)C(=O)Nc2ccccc2C#N)nc(C)c1C
InChIInChI=1S/C17H18N4OS/c1-10-11(2)19-17(20-12(10)3)23-13(4)16(22)21-15-8-6-5-7-14(15)9-18/h5-8,13H,1-4H3,(H,21,22)
InChIKeyCDJOGQHSARDINF-UHFFFAOYSA-N
XLogP3.39
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
(2S)-N-(2-cyanophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8570428
N-(2-cyanophenyl)-2-methylsulfanylpropanamide
CID 47263046
(2S)-N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735108
(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7712390
(2R)-N-(2-cyanophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7538229
2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 62803899
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 9381473
(2R)-N-(2,6-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735122
N-(2-cyanophenyl)-2-propylsulfanylpropanamide
CID 43188543
(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2649982
(2R)-N-(2-cyanophenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450263

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide (CID 17434437) is N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide is Cc1nc(SC(C)C(=O)Nc2ccccc2C#N)nc(C)c1C.
What is the InChIKey of N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is CDJOGQHSARDINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-10-11(2)19-17(20-12(10)3)23-13(4)16(22)21-15-8-6-5-7-14(15)9-18/h5-8,13H,1-4H3,(H,21,22).
What are the key properties of N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 326.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 17434437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).