1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea

C10H9ClN4S — CID 4638473

IUPAC1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ccn[nH]1
InChIInChI=1S/C10H9ClN4S/c11-7-1-3-8(4-2-7)13-10(16)14-9-5-6-12-15-9/h1-6H,(H3,12,13,14,15,16)
InChIKeyBLIGMCWRGQRYSU-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.87
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea

1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea (PubChem CID 4638473) has the molecular formula C10H9ClN4S and a molecular weight of 252.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea
PubChem CID4638473
Molecular FormulaC10H9ClN4S
Molecular Weight252.73 g/mol
Exact Mass252.02
IUPAC Name1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ccn[nH]1
InChIInChI=1S/C10H9ClN4S/c11-7-1-3-8(4-2-7)13-10(16)14-9-5-6-12-15-9/h1-6H,(H3,12,13,14,15,16)
InChIKeyBLIGMCWRGQRYSU-UHFFFAOYSA-N
XLogP2.87
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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)-3-(1H-pyrazol-5-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea (CID 4638473) is 1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea is S=C(Nc1ccc(Cl)cc1)Nc1ccn[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea?
The InChIKey is BLIGMCWRGQRYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4S/c11-7-1-3-8(4-2-7)13-10(16)14-9-5-6-12-15-9/h1-6H,(H3,12,13,14,15,16).
What are the key properties of 1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea?
1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea has a molecular weight of 252.73 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea is sourced from PubChem (CID 4638473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).