3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

C16H21ClN4S — CID 17297540

IUPAC3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H21ClN4S/c1-10-6-7-13(17)8-15(10)18-16(22)20(4)9-14-11(2)19-21(5)12(14)3/h6-8H,9H2,1-5H3,(H,18,22)
InChIKeyNGZJGDLWXAAXDJ-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.83
Rot. Bonds3

About 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 17297540) has the molecular formula C16H21ClN4S and a molecular weight of 336.89 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID17297540
Molecular FormulaC16H21ClN4S
Molecular Weight336.89 g/mol
Exact Mass336.12
IUPAC Name3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H21ClN4S/c1-10-6-7-13(17)8-15(10)18-16(22)20(4)9-14-11(2)19-21(5)12(14)3/h6-8H,9H2,1-5H3,(H,18,22)
InChIKeyNGZJGDLWXAAXDJ-UHFFFAOYSA-N
XLogP3.83
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17283343
1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17283812
3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 978128
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050657
N-[5-chloro-2-(dimethylamino)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131890592
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea
CID 19465039
1-(2,5-dichlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79006355
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
3-(3-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53086252
2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 115755792

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 17297540) is 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1ccc(Cl)cc1NC(=S)N(C)Cc1c(C)nn(C)c1C.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is NGZJGDLWXAAXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S/c1-10-6-7-13(17)8-15(10)18-16(22)20(4)9-14-11(2)19-21(5)12(14)3/h6-8H,9H2,1-5H3,(H,18,22).
What are the key properties of 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 336.89 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 17297540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).