1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea

C21H25N3S — CID 2108617

IUPAC1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
SMILESCCCCNC(=S)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H25N3S/c1-2-3-13-22-21(25)24-14-18(16-9-5-4-6-10-16)19-15-23-20-12-8-7-11-17(19)20/h4-12,15,18,23H,2-3,13-14H2,1H3,(H2,22,24,25)/t18-/m1/s1
InChIKeyVKDMQKVSBOCZIQ-GOSISDBHSA-N
MW351.52 g/mol
LogP4.56
Rot. Bonds7

About 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea

1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea (PubChem CID 2108617) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
PubChem CID2108617
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Name1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
SMILESCCCCNC(=S)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H25N3S/c1-2-3-13-22-21(25)24-14-18(16-9-5-4-6-10-16)19-15-23-20-12-8-7-11-17(19)20/h4-12,15,18,23H,2-3,13-14H2,1H3,(H2,22,24,25)/t18-/m1/s1
InChIKeyVKDMQKVSBOCZIQ-GOSISDBHSA-N
XLogP4.56
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
CID 172695613
1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea
CID 42997038
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea
CID 8660529
N-[2-(1H-indol-3-yl)-2-phenylethyl]pentanamide
CID 24599762
1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8766523
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-phenylurea
CID 27870739
1-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methoxyphenyl)thiourea
CID 3647225
3-(1H-indol-3-yl)-3-phenyl-N-propylpropanamide
CID 3394392
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea
CID 55353457
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]hexanamide
CID 43007542
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylbenzamide
CID 35180736
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 172720447

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea?
The IUPAC name of 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea (CID 2108617) is 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea?
The canonical SMILES for 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea is CCCCNC(=S)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea?
The InChIKey is VKDMQKVSBOCZIQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3S/c1-2-3-13-22-21(25)24-14-18(16-9-5-4-6-10-16)19-15-23-20-12-8-7-11-17(19)20/h4-12,15,18,23H,2-3,13-14H2,1H3,(H2,22,24,25)/t18-/m1/s1.
What are the key properties of 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea?
1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea has a molecular weight of 351.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea is sourced from PubChem (CID 2108617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).