1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea

C17H15ClN4OS — CID 2223899

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(-c3ccccc3)[nH]n2)cc1Cl
InChIInChI=1S/C17H15ClN4OS/c1-23-15-8-7-12(9-13(15)18)19-17(24)20-16-10-14(21-22-16)11-5-3-2-4-6-11/h2-10H,1H3,(H3,19,20,21,22,24)
InChIKeyKWHRVNJXXFGXLL-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.55
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea

1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea (PubChem CID 2223899) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea
PubChem CID2223899
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(-c3ccccc3)[nH]n2)cc1Cl
InChIInChI=1S/C17H15ClN4OS/c1-23-15-8-7-12(9-13(15)18)19-17(24)20-16-10-14(21-22-16)11-5-3-2-4-6-11/h2-10H,1H3,(H3,19,20,21,22,24)
InChIKeyKWHRVNJXXFGXLL-UHFFFAOYSA-N
XLogP4.55
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.55
H-Bond Donors ≤ 53
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-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea (CID 2223899) is 1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea is COc1ccc(NC(=S)Nc2cc(-c3ccccc3)[nH]n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea?
The InChIKey is KWHRVNJXXFGXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-23-15-8-7-12(9-13(15)18)19-17(24)20-16-10-14(21-22-16)11-5-3-2-4-6-11/h2-10H,1H3,(H3,19,20,21,22,24).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea?
1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea has a molecular weight of 358.85 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea is sourced from PubChem (CID 2223899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).