1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea

C19H18Cl2N4S — CID 19401468

IUPAC1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C19H18Cl2N4S/c20-16-8-6-15(7-9-16)12-25-13-17(21)18(24-25)23-19(26)22-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H2,22,23,24,26)
InChIKeyZKXODFIHGSXOJR-UHFFFAOYSA-N
MW405.35 g/mol
LogP4.77
Rot. Bonds6

About 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea

1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea (PubChem CID 19401468) has the molecular formula C19H18Cl2N4S and a molecular weight of 405.35 g/mol. Its IUPAC name is 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
PubChem CID19401468
Molecular FormulaC19H18Cl2N4S
Molecular Weight405.35 g/mol
Exact Mass404.06
IUPAC Name1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C19H18Cl2N4S/c20-16-8-6-15(7-9-16)12-25-13-17(21)18(24-25)23-19(26)22-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H2,22,23,24,26)
InChIKeyZKXODFIHGSXOJR-UHFFFAOYSA-N
XLogP4.77
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.77
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-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
CID 19399484
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17374809
1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea
CID 19399529
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401475
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 2211450
1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
CID 19399501
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea
CID 17266174
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401518
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19401494
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea (CID 19401468) is 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is ZKXODFIHGSXOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4S/c20-16-8-6-15(7-9-16)12-25-13-17(21)18(24-25)23-19(26)22-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H2,22,23,24,26).
What are the key properties of 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 405.35 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 19401468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).