1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea

C23H23N3OS2 — CID 8771215

IUPAC1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H23N3OS2/c1-27-17-10-8-16(9-11-17)13-25-23(28)26-15-20(22-7-4-12-29-22)19-14-24-21-6-3-2-5-18(19)21/h2-12,14,20,24H,13,15H2,1H3,(H2,25,26,28)/t20-/m0/s1
InChIKeyIRXRPDGZPKZRBF-FQEVSTJZSA-N
MW421.59 g/mol
LogP5.03
Rot. Bonds7

About 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 8771215) has the molecular formula C23H23N3OS2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID8771215
Molecular FormulaC23H23N3OS2
Molecular Weight421.59 g/mol
Exact Mass421.13
IUPAC Name1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H23N3OS2/c1-27-17-10-8-16(9-11-17)13-25-23(28)26-15-20(22-7-4-12-29-22)19-14-24-21-6-3-2-5-18(19)21/h2-12,14,20,24H,13,15H2,1H3,(H2,25,26,28)/t20-/m0/s1
InChIKeyIRXRPDGZPKZRBF-FQEVSTJZSA-N
XLogP5.03
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea with MolForge

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Related Compounds

1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8766523
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea
CID 55353457
1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea
CID 42997038
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 55501917
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-6-methoxy-1H-indole-2-carboxamide
CID 55556675
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea
CID 55353480
2-(4-bromophenyl)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 27770907
1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
CID 8725605
1-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methoxyphenyl)thiourea
CID 3647225
N-[2-[[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 60519954
N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-methylpyrimidine-4-carboxamide
CID 97191740

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 8771215) is 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is IRXRPDGZPKZRBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3OS2/c1-27-17-10-8-16(9-11-17)13-25-23(28)26-15-20(22-7-4-12-29-22)19-14-24-21-6-3-2-5-18(19)21/h2-12,14,20,24H,13,15H2,1H3,(H2,25,26,28)/t20-/m0/s1.
What are the key properties of 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 421.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 8771215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).