4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide

C13H15N3S — CID 978115

IUPAC4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide
SMILESCc1cnn(C(=S)NCCc2ccccc2)c1
InChIInChI=1S/C13H15N3S/c1-11-9-15-16(10-11)13(17)14-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,17)
InChIKeyONLWUDAJVPMEMR-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.16
Rot. Bonds3

About 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide

4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide (PubChem CID 978115) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide
PubChem CID978115
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide
SMILESCc1cnn(C(=S)NCCc2ccccc2)c1
InChIInChI=1S/C13H15N3S/c1-11-9-15-16(10-11)13(17)14-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,17)
InChIKeyONLWUDAJVPMEMR-UHFFFAOYSA-N
XLogP2.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 6878515
CID 6878515
CID 118526618
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CID 118526757
CID 118526757
CID 118526772
CID 118526772
CID 118526846
CID 118526846
CID 118526906
CID 118526906
CID 118526911
CID 118526911
CID 118526979
CID 118526979
CID 7131412
CID 7131412
CID 3001115
CID 3001115
CID 118526406
CID 118526406
CID 970944
CID 970944

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide?
The IUPAC name of 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide (CID 978115) is 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide is Cc1cnn(C(=S)NCCc2ccccc2)c1.
What is the InChIKey of 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide?
The InChIKey is ONLWUDAJVPMEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-11-9-15-16(10-11)13(17)14-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,17).
What are the key properties of 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide?
4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide has a molecular weight of 245.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 978115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).