1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea

C12H13ClN4S — CID 863961

IUPAC1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C12H13ClN4S/c1-2-14-12(18)15-11-7-10(16-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H3,14,15,16,17,18)
InChIKeyLBQYZZGDJXMJOT-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.04
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea

1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea (PubChem CID 863961) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea
PubChem CID863961
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C12H13ClN4S/c1-2-14-12(18)15-11-7-10(16-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H3,14,15,16,17,18)
InChIKeyLBQYZZGDJXMJOT-UHFFFAOYSA-N
XLogP3.04
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.04
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-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea?
The IUPAC name of 1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea (CID 863961) is 1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea is CCNC(=S)Nc1cc(-c2ccc(Cl)cc2)[nH]n1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea?
The InChIKey is LBQYZZGDJXMJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-2-14-12(18)15-11-7-10(16-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H3,14,15,16,17,18).
What are the key properties of 1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea?
1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea has a molecular weight of 280.78 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-ethylthiourea is sourced from PubChem (CID 863961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).