1-benzyl-3-(4-phenylbutyl)thiourea

C18H22N2S — CID 19650185

IUPAC1-benzyl-3-(4-phenylbutyl)thiourea
SMILESS=C(NCCCCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C18H22N2S/c21-18(20-15-17-12-5-2-6-13-17)19-14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H2,19,20,21)
InChIKeyNLLSYZUKSCDIGH-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.67
Rot. Bonds7

About 1-benzyl-3-(4-phenylbutyl)thiourea

1-benzyl-3-(4-phenylbutyl)thiourea (PubChem CID 19650185) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-benzyl-3-(4-phenylbutyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-phenylbutyl)thiourea
PubChem CID19650185
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name1-benzyl-3-(4-phenylbutyl)thiourea
SMILESS=C(NCCCCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C18H22N2S/c21-18(20-15-17-12-5-2-6-13-17)19-14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H2,19,20,21)
InChIKeyNLLSYZUKSCDIGH-UHFFFAOYSA-N
XLogP3.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
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-benzyl-3-(4-phenylbutyl)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

Urea, N,N'-bis(phenylmethyl)-
CID 72889
Benzathine
CID 8793
Dibenzylrubeanic acid
CID 678653
N,N'-Dibenzylthiourea
CID 838375
N-(Phenylmethyl)thiourea
CID 737375
Imidazole-2-thiol, 4-phenyl-
CID 1132611
N-Benzylphenethylamine
CID 65055
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Benzyl(2-phenylethyl)amine hydrochloride
CID 201099
(2-Phenylethyl)thiourea
CID 735845
Urea, N,N''-1,6-hexanediylbis[N'-(phenylmethyl)-
CID 2818389
1-benzyl-1H-imidazole-2-thiol
CID 667838

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-phenylbutyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-phenylbutyl)thiourea (CID 19650185) is 1-benzyl-3-(4-phenylbutyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-phenylbutyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-phenylbutyl)thiourea is S=C(NCCCCc1ccccc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-phenylbutyl)thiourea?
The InChIKey is NLLSYZUKSCDIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c21-18(20-15-17-12-5-2-6-13-17)19-14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13H,7-8,11,14-15H2,(H2,19,20,21).
What are the key properties of 1-benzyl-3-(4-phenylbutyl)thiourea?
1-benzyl-3-(4-phenylbutyl)thiourea has a molecular weight of 298.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-phenylbutyl)thiourea is sourced from PubChem (CID 19650185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).