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

C18H21ClN6S — CID 19401381

IUPAC1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccn(Cc3cccc(Cl)c3)n2)c(C)n1
InChIInChI=1S/C18H21ClN6S/c1-3-24-12-15(13(2)22-24)10-20-18(26)21-17-7-8-25(23-17)11-14-5-4-6-16(19)9-14/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21,23,26)
InChIKeyYHJSQMFFBKLWTM-UHFFFAOYSA-N
MW388.93 g/mol
LogP3.60
Rot. Bonds6

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

1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19401381) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19401381
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC Name1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccn(Cc3cccc(Cl)c3)n2)c(C)n1
InChIInChI=1S/C18H21ClN6S/c1-3-24-12-15(13(2)22-24)10-20-18(26)21-17-7-8-25(23-17)11-14-5-4-6-16(19)9-14/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21,23,26)
InChIKeyYHJSQMFFBKLWTM-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-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

1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401389
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324920
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401572
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19344289
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19571960
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324731
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19343060
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324975
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19394989
1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19324905
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19324930

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (CID 19401381) is 1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)Nc2ccn(Cc3cccc(Cl)c3)n2)c(C)n1.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is YHJSQMFFBKLWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S/c1-3-24-12-15(13(2)22-24)10-20-18(26)21-17-7-8-25(23-17)11-14-5-4-6-16(19)9-14/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21,23,26).
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 388.93 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19401381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).