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

C14H16Cl2N4S — CID 17298156

IUPAC1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea
SMILESS=C(NCCCn1cc(Cl)cn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H16Cl2N4S/c15-12-4-2-11(3-5-12)8-18-14(21)17-6-1-7-20-10-13(16)9-19-20/h2-5,9-10H,1,6-8H2,(H2,17,18,21)
InChIKeyANYUQFHRUSQQCP-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.24
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea (PubChem CID 17298156) has the molecular formula C14H16Cl2N4S and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea
PubChem CID17298156
Molecular FormulaC14H16Cl2N4S
Molecular Weight343.28 g/mol
Exact Mass342.05
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea
SMILESS=C(NCCCn1cc(Cl)cn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H16Cl2N4S/c15-12-4-2-11(3-5-12)8-18-14(21)17-6-1-7-20-10-13(16)9-19-20/h2-5,9-10H,1,6-8H2,(H2,17,18,21)
InChIKeyANYUQFHRUSQQCP-UHFFFAOYSA-N
XLogP3.24
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573183
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19573140
N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19331985
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
2-(4-chlorophenyl)-N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 19330296
1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
CID 19652193
N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649533
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573164
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropanecarboxamide
CID 19330222

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea (CID 17298156) is 1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea is S=C(NCCCn1cc(Cl)cn1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea?
The InChIKey is ANYUQFHRUSQQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4S/c15-12-4-2-11(3-5-12)8-18-14(21)17-6-1-7-20-10-13(16)9-19-20/h2-5,9-10H,1,6-8H2,(H2,17,18,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea has a molecular weight of 343.28 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 17298156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).