1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide

C12H13N5OS — CID 64782101

IUPAC1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(-c2ncccc2C(N)=S)n1
InChIInChI=1S/C12H13N5OS/c1-16(2)12(18)9-5-7-17(15-9)11-8(10(13)19)4-3-6-14-11/h3-7H,1-2H3,(H2,13,19)
InChIKeyJBWOOFQWHFGCFZ-UHFFFAOYSA-N
MW275.34 g/mol
LogP0.60
Rot. Bonds3

About 1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide

1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide (PubChem CID 64782101) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide
PubChem CID64782101
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(-c2ncccc2C(N)=S)n1
InChIInChI=1S/C12H13N5OS/c1-16(2)12(18)9-5-7-17(15-9)11-8(10(13)19)4-3-6-14-11/h3-7H,1-2H3,(H2,13,19)
InChIKeyJBWOOFQWHFGCFZ-UHFFFAOYSA-N
XLogP0.60
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide?
The IUPAC name of 1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide (CID 64782101) is 1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide is CN(C)C(=O)c1ccn(-c2ncccc2C(N)=S)n1.
What is the InChIKey of 1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide?
The InChIKey is JBWOOFQWHFGCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-16(2)12(18)9-5-7-17(15-9)11-8(10(13)19)4-3-6-14-11/h3-7H,1-2H3,(H2,13,19).
What are the key properties of 1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide?
1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide has a molecular weight of 275.34 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamothioyl-2-pyridinyl)-N,N-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 64782101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).