1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea

C16H17ClN2S — CID 127514505

IUPAC1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(C)Cc1ccccc1
InChIInChI=1S/C16H17ClN2S/c1-12-8-9-14(17)10-15(12)18-16(20)19(2)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyYGFGQXPTBXMMIO-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.48
Rot. Bonds3

About 1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea

1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea (PubChem CID 127514505) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
PubChem CID127514505
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(C)Cc1ccccc1
InChIInChI=1S/C16H17ClN2S/c1-12-8-9-14(17)10-15(12)18-16(20)19(2)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyYGFGQXPTBXMMIO-UHFFFAOYSA-N
XLogP4.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-(5-chloro-2-methylphenyl)-N,2,2-trimethylpropanediamide
CID 108962321
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
CID 134112958
3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17297540
1-[(5-chloro-2-methoxyphenyl)methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 8565188
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683472
3-[benzyl(ethyl)amino]-N-(5-chloro-2-methylphenyl)propanamide
CID 109023093
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea?
The IUPAC name of 1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea (CID 127514505) is 1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea?
The canonical SMILES for 1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea is Cc1ccc(Cl)cc1NC(=S)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea?
The InChIKey is YGFGQXPTBXMMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-12-8-9-14(17)10-15(12)18-16(20)19(2)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of 1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea?
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea has a molecular weight of 304.85 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea is sourced from PubChem (CID 127514505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).