1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide

C12H15N3OS — CID 80592616

IUPAC1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2ccncc2)(C(N)=S)C1
InChIInChI=1S/C12H15N3OS/c1-8-6-12(7-8,10(13)17)11(16)15-9-2-4-14-5-3-9/h2-5,8H,6-7H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyKDLOPGZPXMEKAF-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.72
Rot. Bonds3

About 1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide (PubChem CID 80592616) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide
PubChem CID80592616
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2ccncc2)(C(N)=S)C1
InChIInChI=1S/C12H15N3OS/c1-8-6-12(7-8,10(13)17)11(16)15-9-2-4-14-5-3-9/h2-5,8H,6-7H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyKDLOPGZPXMEKAF-UHFFFAOYSA-N
XLogP1.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide (CID 80592616) is 1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide is CC1CC(C(=O)Nc2ccncc2)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide?
The InChIKey is KDLOPGZPXMEKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-6-12(7-8,10(13)17)11(16)15-9-2-4-14-5-3-9/h2-5,8H,6-7H2,1H3,(H2,13,17)(H,14,15,16).
What are the key properties of 1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide has a molecular weight of 249.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 80592616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).