N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide

C15H18N2OS — CID 80709074

IUPACN-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide
SMILESN#CC(NC(=O)CC1CCSCC1)c1ccccc1
InChIInChI=1S/C15H18N2OS/c16-11-14(13-4-2-1-3-5-13)17-15(18)10-12-6-8-19-9-7-12/h1-5,12,14H,6-10H2,(H,17,18)
InChIKeyVVEXBPGUUSOBSN-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.90
Rot. Bonds4

About N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide

N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide (PubChem CID 80709074) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide
PubChem CID80709074
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC NameN-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide
SMILESN#CC(NC(=O)CC1CCSCC1)c1ccccc1
InChIInChI=1S/C15H18N2OS/c16-11-14(13-4-2-1-3-5-13)17-15(18)10-12-6-8-19-9-7-12/h1-5,12,14H,6-10H2,(H,17,18)
InChIKeyVVEXBPGUUSOBSN-UHFFFAOYSA-N
XLogP2.90
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-(thian-4-yl)acetamide
CID 83137418
1-[cyano(phenyl)methyl]-3-methylurea
CID 86162991
N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487
[(R)-cyano(phenyl)methyl]carbamic acid
CID 90107575
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
1-[cyano(phenyl)methyl]-3-cyclohexylurea
CID 54904474
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
N-[cyano(phenyl)methyl]-4-methylcyclohexane-1-carboxamide
CID 79005788
N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166333388
2-[(2-cycloheptylacetyl)amino]-2-phenylacetic acid
CID 115909766
N-(2-cyanopropyl)-2-(thian-4-yl)acetamide
CID 80709073
N-(2-amino-1-phenylethyl)-2-cyclopentylacetamide
CID 63755039

Frequently Asked Questions

What is the IUPAC name of N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide (CID 80709074) is N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide is N#CC(NC(=O)CC1CCSCC1)c1ccccc1.
What is the InChIKey of N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide?
The InChIKey is VVEXBPGUUSOBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c16-11-14(13-4-2-1-3-5-13)17-15(18)10-12-6-8-19-9-7-12/h1-5,12,14H,6-10H2,(H,17,18).
What are the key properties of N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide?
N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide has a molecular weight of 274.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 80709074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).