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

C17H14Cl2N4S — CID 17383740

IUPAC1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESS=C(Nc1cccc(Cl)c1)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H14Cl2N4S/c18-13-6-4-12(5-7-13)11-23-9-8-16(22-23)21-17(24)20-15-3-1-2-14(19)10-15/h1-10H,11H2,(H2,20,21,22,24)
InChIKeyRHCOFXOHPMDQRV-UHFFFAOYSA-N
MW377.30 g/mol
LogP5.05
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 17383740) has the molecular formula C17H14Cl2N4S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID17383740
Molecular FormulaC17H14Cl2N4S
Molecular Weight377.30 g/mol
Exact Mass376.03
IUPAC Name1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESS=C(Nc1cccc(Cl)c1)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H14Cl2N4S/c18-13-6-4-12(5-7-13)11-23-9-8-16(22-23)21-17(24)20-15-3-1-2-14(19)10-15/h1-10H,11H2,(H2,20,21,22,24)
InChIKeyRHCOFXOHPMDQRV-UHFFFAOYSA-N
XLogP5.05
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.30
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399326
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360
1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401599
1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399335
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401518
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17374809
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399450
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113
1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397386
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397308
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399082

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea (CID 17383740) is 1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea is S=C(Nc1cccc(Cl)c1)Nc1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is RHCOFXOHPMDQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4S/c18-13-6-4-12(5-7-13)11-23-9-8-16(22-23)21-17(24)20-15-3-1-2-14(19)10-15/h1-10H,11H2,(H2,20,21,22,24).
What are the key properties of 1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 377.30 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 17383740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).