1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea

C18H21ClN6S — CID 19415186

IUPAC1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
SMILESCCn1nccc1C(C)NC(=S)Nc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C18H21ClN6S/c1-3-25-17(8-9-20-25)13(2)22-18(26)23-15-10-21-24(12-15)11-14-6-4-5-7-16(14)19/h4-10,12-13H,3,11H2,1-2H3,(H2,22,23,26)
InChIKeyZMOMIFPUJBUIEW-UHFFFAOYSA-N
MW388.93 g/mol
LogP3.85
Rot. Bonds6

About 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea

1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea (PubChem CID 19415186) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
PubChem CID19415186
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC Name1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
SMILESCCn1nccc1C(C)NC(=S)Nc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C18H21ClN6S/c1-3-25-17(8-9-20-25)13(2)22-18(26)23-15-10-21-24(12-15)11-14-6-4-5-7-16(14)19/h4-10,12-13H,3,11H2,1-2H3,(H2,22,23,26)
InChIKeyZMOMIFPUJBUIEW-UHFFFAOYSA-N
XLogP3.85
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]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-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
CID 19415199
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19343147
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571902
1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343281
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342659
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 17378592
1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 4777293
propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
CID 19344738
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]thiourea
CID 19573232
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea (CID 19415186) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea is CCn1nccc1C(C)NC(=S)Nc1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea?
The InChIKey is ZMOMIFPUJBUIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S/c1-3-25-17(8-9-20-25)13(2)22-18(26)23-15-10-21-24(12-15)11-14-6-4-5-7-16(14)19/h4-10,12-13H,3,11H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea?
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea has a molecular weight of 388.93 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea is sourced from PubChem (CID 19415186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).