N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide

C15H20BrN3OS — CID 79041182

IUPACN-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
SMILESCc1nc(NC(=O)C2(C(N)=S)CCCCCC2)ccc1Br
InChIInChI=1S/C15H20BrN3OS/c1-10-11(16)6-7-12(18-10)19-14(20)15(13(17)21)8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3,(H2,17,21)(H,18,19,20)
InChIKeyXXCGTFBGSMAEJJ-UHFFFAOYSA-N
MW370.32 g/mol
LogP3.72
Rot. Bonds3

About N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide

N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide (PubChem CID 79041182) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
PubChem CID79041182
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC NameN-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
SMILESCc1nc(NC(=O)C2(C(N)=S)CCCCCC2)ccc1Br
InChIInChI=1S/C15H20BrN3OS/c1-10-11(16)6-7-12(18-10)19-14(20)15(13(17)21)8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3,(H2,17,21)(H,18,19,20)
InChIKeyXXCGTFBGSMAEJJ-UHFFFAOYSA-N
XLogP3.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-6-methyl-2-pyridinyl)-1-cyanocyclopentane-1-carboxamide
CID 71987346
N-(5-bromo-6-methyl-2-pyridinyl)-1-phenylcyclopentane-1-carboxamide
CID 25247161
1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
CID 80592110
N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 80590582
N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
CID 83166255
1-carbamothioyl-N-(3-fluoro-5-methylphenyl)cyclohexane-1-carboxamide
CID 79049329
N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide
CID 83170534
1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 82801520
1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide
CID 80591376
N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80593348
N-(5-bromo-6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 79048485
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
CID 82756891

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide?
The IUPAC name of N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide (CID 79041182) is N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide?
The canonical SMILES for N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide is Cc1nc(NC(=O)C2(C(N)=S)CCCCCC2)ccc1Br.
What is the InChIKey of N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide?
The InChIKey is XXCGTFBGSMAEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-10-11(16)6-7-12(18-10)19-14(20)15(13(17)21)8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3,(H2,17,21)(H,18,19,20).
What are the key properties of N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide?
N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide has a molecular weight of 370.32 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide is sourced from PubChem (CID 79041182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).