N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

C11H13N3S — CID 13143701

IUPACN-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C11H13N3S/c1-12-11(15)14-8-7-10(13-14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,15)
InChIKeyIXLHTLXOIXWOCQ-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.60
Rot. Bonds1

About N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 13143701) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID13143701
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC NameN-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C11H13N3S/c1-12-11(15)14-8-7-10(13-14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,15)
InChIKeyIXLHTLXOIXWOCQ-UHFFFAOYSA-N
XLogP1.60
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
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 N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 13143701) is N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1CCC(c2ccccc2)=N1.
What is the InChIKey of N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is IXLHTLXOIXWOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-12-11(15)14-8-7-10(13-14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,15).
What are the key properties of N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 219.31 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 13143701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).