1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea

C24H23N3OS — CID 92876044

IUPAC1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C24H23N3OS/c1-29-19-11-7-10-18(14-19)27-24(28)26-15-21(17-8-3-2-4-9-17)22-16-25-23-13-6-5-12-20(22)23/h2-14,16,21,25H,15H2,1H3,(H2,26,27,28)/t21-/m0/s1
InChIKeyIEMKCFHFDNOHIF-NRFANRHFSA-N
MW401.54 g/mol
LogP5.84
Rot. Bonds6

About 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea

1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 92876044) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID92876044
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C24H23N3OS/c1-29-19-11-7-10-18(14-19)27-24(28)26-15-21(17-8-3-2-4-9-17)22-16-25-23-13-6-5-12-20(22)23/h2-14,16,21,25H,15H2,1H3,(H2,26,27,28)/t21-/m0/s1
InChIKeyIEMKCFHFDNOHIF-NRFANRHFSA-N
XLogP5.84
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorophenyl)-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
CID 92892940
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-phenylurea
CID 27870739
1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92876039
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801
1-(3,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92892882
1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801378
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylphenyl)urea
CID 92892911
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 46553423
1-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methoxyphenyl)thiourea
CID 3647225
(2R)-2-[[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-N-(3-methylphenyl)propanamide
CID 8645306
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea (CID 92876044) is 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is IEMKCFHFDNOHIF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-29-19-11-7-10-18(14-19)27-24(28)26-15-21(17-8-3-2-4-9-17)22-16-25-23-13-6-5-12-20(22)23/h2-14,16,21,25H,15H2,1H3,(H2,26,27,28)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea?
1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 401.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 92876044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).