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

C17H24N4S — CID 17283343

IUPAC3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1ccc(NC(=S)N(C)Cc2c(C)nn(C)c2C)c(C)c1
InChIInChI=1S/C17H24N4S/c1-11-7-8-16(12(2)9-11)18-17(22)20(5)10-15-13(3)19-21(6)14(15)4/h7-9H,10H2,1-6H3,(H,18,22)
InChIKeyGWTHGUZRVFQSEM-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.48
Rot. Bonds3

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

3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 17283343) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID17283343
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1ccc(NC(=S)N(C)Cc2c(C)nn(C)c2C)c(C)c1
InChIInChI=1S/C17H24N4S/c1-11-7-8-16(12(2)9-11)18-17(22)20(5)10-15-13(3)19-21(6)14(15)4/h7-9H,10H2,1-6H3,(H,18,22)
InChIKeyGWTHGUZRVFQSEM-UHFFFAOYSA-N
XLogP3.48
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17297540
3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 978128
5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107929104
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53086255
4-chloro-N-[N-(2,4-dimethylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294581
N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 46293558
3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea
CID 17371348
3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293365
N-(4-bromo-2-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24665858
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
N,2,6-trimethyl-3-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 75796143
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951385

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 17283343) is 3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1ccc(NC(=S)N(C)Cc2c(C)nn(C)c2C)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is GWTHGUZRVFQSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-11-7-8-16(12(2)9-11)18-17(22)20(5)10-15-13(3)19-21(6)14(15)4/h7-9H,10H2,1-6H3,(H,18,22).
What are the key properties of 3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 316.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 17283343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).