1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea

C16H21ClN4S — CID 17255319

IUPAC1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCn2ncc(Cl)c2C)cc1C
InChIInChI=1S/C16H21ClN4S/c1-11-5-6-14(9-12(11)2)20-16(22)18-7-4-8-21-13(3)15(17)10-19-21/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,20,22)
InChIKeyQXFGIUJDKJVHBJ-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.84
Rot. Bonds5

About 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea

1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 17255319) has the molecular formula C16H21ClN4S and a molecular weight of 336.89 g/mol. Its IUPAC name is 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID17255319
Molecular FormulaC16H21ClN4S
Molecular Weight336.89 g/mol
Exact Mass336.12
IUPAC Name1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCn2ncc(Cl)c2C)cc1C
InChIInChI=1S/C16H21ClN4S/c1-11-5-6-14(9-12(11)2)20-16(22)18-7-4-8-21-13(3)15(17)10-19-21/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,20,22)
InChIKeyQXFGIUJDKJVHBJ-UHFFFAOYSA-N
XLogP3.84
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)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

1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,5-dichlorophenyl)thiourea
CID 17265329
1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea
CID 17266760
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dimethylphenyl)thiourea
CID 19676742
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea
CID 17299784
N-[4-[3-(4-chloro-5-methylpyrazol-1-yl)propylsulfamoyl]phenyl]acetamide
CID 22207442
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]thiourea
CID 19573232
1-(3,4-dimethylphenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100685707

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea (CID 17255319) is 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCCCn2ncc(Cl)c2C)cc1C.
What is the InChIKey of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is QXFGIUJDKJVHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S/c1-11-5-6-14(9-12(11)2)20-16(22)18-7-4-8-21-13(3)15(17)10-19-21/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,20,22).
What are the key properties of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea?
1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 336.89 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 17255319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).