1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide

C12H15N3OS — CID 80591376

IUPAC1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide
SMILESCc1cnccc1NC(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C12H15N3OS/c1-8-7-14-6-3-9(8)15-11(16)12(10(13)17)4-2-5-12/h3,6-7H,2,4-5H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyLSUCYMJQTFMDEG-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.78
Rot. Bonds3

About 1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide (PubChem CID 80591376) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide
PubChem CID80591376
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide
SMILESCc1cnccc1NC(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C12H15N3OS/c1-8-7-14-6-3-9(8)15-11(16)12(10(13)17)4-2-5-12/h3,6-7H,2,4-5H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyLSUCYMJQTFMDEG-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide
CID 63672227
1-cyano-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide
CID 78995050
1-(2-amino-2-oxoethyl)-N-(3-methyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 142640688
1-(N'-hydroxycarbamimidoyl)-N-(4-methyl-3-pyridinyl)cyclopentane-1-carboxamide
CID 77011534
1-carbamothioyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 80592502
1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
CID 107625997
1-carbamothioyl-N-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxamide
CID 80593248
2-(methoxymethyl)-N-(3-methyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 154735703
N-(2-amino-2-sulfanylideneethyl)-N'-(3-methyl-4-pyridinyl)oxamide
CID 63671885
1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
CID 80591786
1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
CID 80592110
1-[2-[(3-methyl-4-pyridinyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63671026

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide (CID 80591376) is 1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide is Cc1cnccc1NC(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide?
The InChIKey is LSUCYMJQTFMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-7-14-6-3-9(8)15-11(16)12(10(13)17)4-2-5-12/h3,6-7H,2,4-5H2,1H3,(H2,13,17)(H,14,15,16).
What are the key properties of 1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide has a molecular weight of 249.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80591376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).