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

C18H17ClN4S — CID 1295653

IUPAC1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H17ClN4S/c19-16-6-2-14(3-7-16)12-20-18(24)21-13-15-4-8-17(9-5-15)23-11-1-10-22-23/h1-11H,12-13H2,(H2,20,21,24)
InChIKeyRVKZNMXFIIZXFN-UHFFFAOYSA-N
MW356.88 g/mol
LogP3.69
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea (PubChem CID 1295653) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
PubChem CID1295653
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H17ClN4S/c19-16-6-2-14(3-7-16)12-20-18(24)21-13-15-4-8-17(9-5-15)23-11-1-10-22-23/h1-11H,12-13H2,(H2,20,21,24)
InChIKeyRVKZNMXFIIZXFN-UHFFFAOYSA-N
XLogP3.69
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea (CID 1295653) is 1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea is S=C(NCc1ccc(Cl)cc1)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The InChIKey is RVKZNMXFIIZXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4S/c19-16-6-2-14(3-7-16)12-20-18(24)21-13-15-4-8-17(9-5-15)23-11-1-10-22-23/h1-11H,12-13H2,(H2,20,21,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea has a molecular weight of 356.88 g/mol, XLogP of 3.69, 5 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-[(4-pyrazol-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 1295653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).