N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide

C15H21N3OS — CID 61119375

IUPACN-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NC2(C(N)=S)CCCCCC2)n1
InChIInChI=1S/C15H21N3OS/c1-11-7-6-8-12(17-11)13(19)18-15(14(16)20)9-4-2-3-5-10-15/h6-8H,2-5,9-10H2,1H3,(H2,16,20)(H,18,19)
InChIKeyWLBVYBMFUWBQLX-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.50
Rot. Bonds3

About N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide

N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide (PubChem CID 61119375) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide
PubChem CID61119375
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NC2(C(N)=S)CCCCCC2)n1
InChIInChI=1S/C15H21N3OS/c1-11-7-6-8-12(17-11)13(19)18-15(14(16)20)9-4-2-3-5-10-15/h6-8H,2-5,9-10H2,1H3,(H2,16,20)(H,18,19)
InChIKeyWLBVYBMFUWBQLX-UHFFFAOYSA-N
XLogP2.50
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.50
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

N-(1-carbamothioylcycloheptyl)thiadiazole-4-carboxamide
CID 65216316
N-(1-carbamothioylcyclooctyl)thiadiazole-4-carboxamide
CID 65216374
N-(1-cyanocyclopentyl)-6-methylpyridine-2-carboxamide
CID 60727656
N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide
CID 62340478
N-(1-carbamothioylcyclohexyl)-2,6-dichlorobenzamide
CID 61118938
N-[(1-aminocyclohexyl)methyl]-6-methylpyridine-2-carboxamide
CID 119404313
N-(1-carbamothioylcyclohexyl)-4-methoxybenzamide
CID 61121119
2-bromo-N-(1-carbamothioylcyclopentyl)-3-methylbenzamide
CID 107982246
N-(1-carbamothioylcyclopentyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104670382
N-(1-carbamothioylcyclohexyl)-1,3-thiazole-4-carboxamide
CID 63024241
N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
CID 61119189
N-(1-carbamothioylcyclohexyl)-2,4,6-trimethylbenzamide
CID 61119533

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide (CID 61119375) is N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC2(C(N)=S)CCCCCC2)n1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide?
The InChIKey is WLBVYBMFUWBQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11-7-6-8-12(17-11)13(19)18-15(14(16)20)9-4-2-3-5-10-15/h6-8H,2-5,9-10H2,1H3,(H2,16,20)(H,18,19).
What are the key properties of N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide?
N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 61119375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).