1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea

C18H21ClN6S — CID 19414904

IUPAC1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
SMILESCc1c(C(C)NC(=S)Nc2ccn(Cc3ccccc3Cl)n2)cnn1C
InChIInChI=1S/C18H21ClN6S/c1-12(15-10-20-24(3)13(15)2)21-18(26)22-17-8-9-25(23-17)11-14-6-4-5-7-16(14)19/h4-10,12H,11H2,1-3H3,(H2,21,22,23,26)
InChIKeyYSJJBGFGKFFQAK-UHFFFAOYSA-N
MW388.93 g/mol
LogP3.67
Rot. Bonds5

About 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea (PubChem CID 19414904) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
PubChem CID19414904
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC Name1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
SMILESCc1c(C(C)NC(=S)Nc2ccn(Cc3ccccc3Cl)n2)cnn1C
InChIInChI=1S/C18H21ClN6S/c1-12(15-10-20-24(3)13(15)2)21-18(26)22-17-8-9-25(23-17)11-14-6-4-5-7-16(14)19/h4-10,12H,11H2,1-3H3,(H2,21,22,23,26)
InChIKeyYSJJBGFGKFFQAK-UHFFFAOYSA-N
XLogP3.67
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19395134
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327034
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333435
1-[(2-chlorophenyl)methyl]-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 38759533
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19469256
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113
1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19469197
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19401451
4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496154
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324731
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea
CID 19324866

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea (CID 19414904) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea is Cc1c(C(C)NC(=S)Nc2ccn(Cc3ccccc3Cl)n2)cnn1C.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea?
The InChIKey is YSJJBGFGKFFQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S/c1-12(15-10-20-24(3)13(15)2)21-18(26)22-17-8-9-25(23-17)11-14-6-4-5-7-16(14)19/h4-10,12H,11H2,1-3H3,(H2,21,22,23,26).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea?
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea has a molecular weight of 388.93 g/mol, XLogP of 3.67, 5 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-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 19414904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).