5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide

C12H15N3O3S2 — CID 63748853

IUPAC5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
SMILESCC1(NC(=O)c2ccc(C(N)=S)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O3S2/c1-12(4-5-20(17,18)7-12)15-11(16)9-3-2-8(6-14-9)10(13)19/h2-3,6H,4-5,7H2,1H3,(H2,13,19)(H,15,16)
InChIKeyGRIDYYUBCUKZHO-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.02
Rot. Bonds3

About 5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide

5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide (PubChem CID 63748853) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
PubChem CID63748853
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
SMILESCC1(NC(=O)c2ccc(C(N)=S)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O3S2/c1-12(4-5-20(17,18)7-12)15-11(16)9-3-2-8(6-14-9)10(13)19/h2-3,6H,4-5,7H2,1H3,(H2,13,19)(H,15,16)
InChIKeyGRIDYYUBCUKZHO-UHFFFAOYSA-N
XLogP0.02
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.02
H-Bond Donors ≤ 52
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 5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide (CID 63748853) is 5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide is CC1(NC(=O)c2ccc(C(N)=S)cn2)CCS(=O)(=O)C1.
What is the InChIKey of 5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide?
The InChIKey is GRIDYYUBCUKZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-12(4-5-20(17,18)7-12)15-11(16)9-3-2-8(6-14-9)10(13)19/h2-3,6H,4-5,7H2,1H3,(H2,13,19)(H,15,16).
What are the key properties of 5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide?
5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 63748853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).