1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea

C16H21ClN4S — CID 19393273

IUPAC1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
SMILESCCC(C)NC(=S)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H21ClN4S/c1-4-11(2)18-16(22)19-15-9-12(3)21(20-15)10-13-5-7-14(17)8-6-13/h5-9,11H,4,10H2,1-3H3,(H2,18,19,20,22)
InChIKeyUAVFWOMLJZCRMO-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.98
Rot. Bonds5

About 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea

1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (PubChem CID 19393273) has the molecular formula C16H21ClN4S and a molecular weight of 336.89 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
PubChem CID19393273
Molecular FormulaC16H21ClN4S
Molecular Weight336.89 g/mol
Exact Mass336.12
IUPAC Name1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
SMILESCCC(C)NC(=S)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H21ClN4S/c1-4-11(2)18-16(22)19-15-9-12(3)21(20-15)10-13-5-7-14(17)8-6-13/h5-9,11H,4,10H2,1-3H3,(H2,18,19,20,22)
InChIKeyUAVFWOMLJZCRMO-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]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-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403800
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19393291
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2206874
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19393299
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-oxopropanamide
CID 19284125
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea
CID 19403536
1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405608
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
CID 19403651
4-bromo-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19283969
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19283982
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19403517
ethyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676838

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The IUPAC name of 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (CID 19393273) is 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is CCC(C)NC(=S)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The InChIKey is UAVFWOMLJZCRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S/c1-4-11(2)18-16(22)19-15-9-12(3)21(20-15)10-13-5-7-14(17)8-6-13/h5-9,11H,4,10H2,1-3H3,(H2,18,19,20,22).
What are the key properties of 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea has a molecular weight of 336.89 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is sourced from PubChem (CID 19393273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).