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

C16H17ClN2S — CID 799681

IUPAC1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccccc2Cl)c(C)c1
InChIInChI=1S/C16H17ClN2S/c1-11-7-8-15(12(2)9-11)19-16(20)18-10-13-5-3-4-6-14(13)17/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyIYDVUEXVHZVYCI-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.44
Rot. Bonds3

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

1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 799681) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID799681
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccccc2Cl)c(C)c1
InChIInChI=1S/C16H17ClN2S/c1-11-7-8-15(12(2)9-11)19-16(20)18-10-13-5-3-4-6-14(13)17/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyIYDVUEXVHZVYCI-UHFFFAOYSA-N
XLogP4.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.44
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-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
1-(2,4-dimethylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 899237
1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 94494107
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
1-[(2-chlorophenyl)methyl]-3-naphthalen-1-ylthiourea
CID 19650053
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 100598919
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
CID 3773394
5-[(2-chlorophenyl)methylamino]-N-(2,4-dimethylphenyl)pyridine-2-carboxamide
CID 109189944
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea (CID 799681) is 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCc2ccccc2Cl)c(C)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is IYDVUEXVHZVYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-11-7-8-15(12(2)9-11)19-16(20)18-10-13-5-3-4-6-14(13)17/h3-9H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea?
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 304.85 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 799681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).