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

C18H14Cl4N4S — CID 2211450

IUPAC1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C18H14Cl4N4S/c19-13-4-1-11(2-5-13)8-23-18(27)24-17-16(22)10-26(25-17)9-12-3-6-14(20)7-15(12)21/h1-7,10H,8-9H2,(H2,23,24,25,27)
InChIKeyDUSFDGUSHDKSRJ-UHFFFAOYSA-N
MW460.22 g/mol
LogP6.03
Rot. Bonds5

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

1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea (PubChem CID 2211450) has the molecular formula C18H14Cl4N4S and a molecular weight of 460.22 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
PubChem CID2211450
Molecular FormulaC18H14Cl4N4S
Molecular Weight460.22 g/mol
Exact Mass457.97
IUPAC Name1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C18H14Cl4N4S/c19-13-4-1-11(2-5-13)8-23-18(27)24-17-16(22)10-26(25-17)9-12-3-6-14(20)7-15(12)21/h1-7,10H,8-9H2,(H2,23,24,25,27)
InChIKeyDUSFDGUSHDKSRJ-UHFFFAOYSA-N
XLogP6.03
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.22
LogP ≤ 56.03
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-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea
CID 17266174
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399450
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
CID 19399484
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399454
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401475
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
CID 1295059
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399082
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19401468
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524964
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19396848

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea (CID 2211450) is 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea is S=C(NCc1ccc(Cl)cc1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea?
The InChIKey is DUSFDGUSHDKSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl4N4S/c19-13-4-1-11(2-5-13)8-23-18(27)24-17-16(22)10-26(25-17)9-12-3-6-14(20)7-15(12)21/h1-7,10H,8-9H2,(H2,23,24,25,27).
What are the key properties of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea?
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea has a molecular weight of 460.22 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 2211450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).