1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea

C13H19ClN2S — CID 19652193

IUPAC1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2S/c1-10(2)7-8-15-13(17)16-9-11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3,(H2,15,16,17)
InChIKeyLNWRSJKTRJZHIK-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.35
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea

1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea (PubChem CID 19652193) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
PubChem CID19652193
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2S/c1-10(2)7-8-15-13(17)16-9-11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3,(H2,15,16,17)
InChIKeyLNWRSJKTRJZHIK-UHFFFAOYSA-N
XLogP3.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea
CID 58663990
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978169
4-N-[(4-chlorophenyl)methyl]-1-N-(3-methylbutyl)cyclohexane-1,4-dicarboxamide
CID 109148509
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 27516908
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 8599927
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652264
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
CID 115602047
N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109257600

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea (CID 19652193) is 1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea is CC(C)CCNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea?
The InChIKey is LNWRSJKTRJZHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-10(2)7-8-15-13(17)16-9-11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea has a molecular weight of 270.83 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 19652193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).