N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide

C22H21N3O2S — CID 19712480

IUPACN-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C22H21N3O2S/c1-16-6-5-9-19(14-16)23-21(26)15-28-20-12-10-18(11-13-20)25-22(27)24-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyVPTNDWDTOBTRGI-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.37
Rot. Bonds6

About N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide

N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide (PubChem CID 19712480) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
PubChem CID19712480
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C22H21N3O2S/c1-16-6-5-9-19(14-16)23-21(26)15-28-20-12-10-18(11-13-20)25-22(27)24-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyVPTNDWDTOBTRGI-UHFFFAOYSA-N
XLogP5.37
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
N-(3,4-dimethylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712476
4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 28513538
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
N-(2,6-dimethylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712494
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19712457
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
N-[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 46568360
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190069
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide (CID 19712480) is N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide is Cc1cccc(NC(=O)CSc2ccc(NC(=O)Nc3ccccc3)cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide?
The InChIKey is VPTNDWDTOBTRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-16-6-5-9-19(14-16)23-21(26)15-28-20-12-10-18(11-13-20)25-22(27)24-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide?
N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide has a molecular weight of 391.50 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19712480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).