1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea

C12H17ClN2S — CID 19649361

IUPAC1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2S/c1-9(2)7-14-12(16)15-8-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyVXRGWQMMJHRLKJ-UHFFFAOYSA-N
MW256.80 g/mol
LogP2.96
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea

1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 19649361) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID19649361
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2S/c1-9(2)7-14-12(16)15-8-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyVXRGWQMMJHRLKJ-UHFFFAOYSA-N
XLogP2.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 52.96
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-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
CID 19652193
1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115593160
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid
CID 102471856
2-N-[(4-chlorophenyl)methyl]-6-N-(2-methylpropyl)pyridine-2,6-dicarboxamide
CID 109094411
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115687436
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652264
1-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 797624
1-[(4-chlorophenyl)methyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 27516908
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea (CID 19649361) is 1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is VXRGWQMMJHRLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-9(2)7-14-12(16)15-8-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 256.80 g/mol, XLogP of 2.96, 4 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-(2-methylpropyl)thiourea is sourced from PubChem (CID 19649361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).