1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea

C25H25N3OS — CID 8766523

IUPAC1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H25N3OS/c1-29-20-13-11-18(12-14-20)15-27-25(30)28-16-22(19-7-3-2-4-8-19)23-17-26-24-10-6-5-9-21(23)24/h2-14,17,22,26H,15-16H2,1H3,(H2,27,28,30)/t22-/m0/s1
InChIKeyQZUNUQFHTQFPMO-QFIPXVFZSA-N
MW415.56 g/mol
LogP4.97
Rot. Bonds7

About 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 8766523) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID8766523
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H25N3OS/c1-29-20-13-11-18(12-14-20)15-27-25(30)28-16-22(19-7-3-2-4-8-19)23-17-26-24-10-6-5-9-21(23)24/h2-14,17,22,26H,15-16H2,1H3,(H2,27,28,30)/t22-/m0/s1
InChIKeyQZUNUQFHTQFPMO-QFIPXVFZSA-N
XLogP4.97
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8771215
1-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methoxyphenyl)thiourea
CID 3647225
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
CID 2108617
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801
5-chloro-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 55365621
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 2459996
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxybenzamide
CID 17014418
4-chloro-N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 35128972
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methylsulfonylpropanamide
CID 60544253
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35124184

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 8766523) is 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is QZUNUQFHTQFPMO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-29-20-13-11-18(12-14-20)15-27-25(30)28-16-22(19-7-3-2-4-8-19)23-17-26-24-10-6-5-9-21(23)24/h2-14,17,22,26H,15-16H2,1H3,(H2,27,28,30)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 415.56 g/mol, XLogP of 4.97, 7 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-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 8766523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).