1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea

C18H21ClN2S — CID 133218095

IUPAC1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C18H21ClN2S/c1-12(2)17(16-10-5-4-7-13(16)3)21-18(22)20-15-9-6-8-14(19)11-15/h4-12,17H,1-3H3,(H2,20,21,22)
InChIKeyMWVHBZANHQPJIL-UHFFFAOYSA-N
MW332.90 g/mol
LogP5.33
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea

1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea (PubChem CID 133218095) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
PubChem CID133218095
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C18H21ClN2S/c1-12(2)17(16-10-5-4-7-13(16)3)21-18(22)20-15-9-6-8-14(19)11-15/h4-12,17H,1-3H3,(H2,20,21,22)
InChIKeyMWVHBZANHQPJIL-UHFFFAOYSA-N
XLogP5.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.90
LogP ≤ 55.33
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-chlorophenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133217013
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218118
1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100745592
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745811
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218125
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
CID 100746500
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea (CID 133218095) is 1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea is Cc1ccccc1C(NC(=S)Nc1cccc(Cl)c1)C(C)C.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The InChIKey is MWVHBZANHQPJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2S/c1-12(2)17(16-10-5-4-7-13(16)3)21-18(22)20-15-9-6-8-14(19)11-15/h4-12,17H,1-3H3,(H2,20,21,22).
What are the key properties of 1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea has a molecular weight of 332.90 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea is sourced from PubChem (CID 133218095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).