2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide

C13H17BrN2O2S — CID 106852171

IUPAC2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide
SMILESCC1CCC(NC(=O)c2ccoc2Br)(C(N)=S)CC1
InChIInChI=1S/C13H17BrN2O2S/c1-8-2-5-13(6-3-8,12(15)19)16-11(17)9-4-7-18-10(9)14/h4,7-8H,2-3,5-6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyNSJBTEHGQKYYET-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.01
Rot. Bonds3

About 2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide

2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide (PubChem CID 106852171) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide
PubChem CID106852171
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide
SMILESCC1CCC(NC(=O)c2ccoc2Br)(C(N)=S)CC1
InChIInChI=1S/C13H17BrN2O2S/c1-8-2-5-13(6-3-8,12(15)19)16-11(17)9-4-7-18-10(9)14/h4,7-8H,2-3,5-6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyNSJBTEHGQKYYET-UHFFFAOYSA-N
XLogP3.01
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.01
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

2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide
CID 106852172
5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide
CID 65307904
5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-2-carboxamide
CID 61119358
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide
CID 61121742
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide
CID 104851555
N-(1-carbamothioyl-4-methylcyclohexyl)-2,4-difluorobenzamide
CID 61121738
N-(1-carbamothioyl-4-methylcyclohexyl)-4-ethylbenzamide
CID 61121732
N-(1-carbamothioylcyclohexyl)-2-methylfuran-3-carboxamide
CID 61119738
N-(1-carbamothioyl-4-methylcyclohexyl)pyridine-3-carboxamide
CID 61120552
N-(1-carbamothioyl-4-methylcyclohexyl)-3-fluoropyridine-4-carboxamide
CID 64949883
1-[(2-bromofuran-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106850899
methyl 4-methyl-1-[(2-methylfuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 51084600

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide?
The IUPAC name of 2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide (CID 106852171) is 2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide?
The canonical SMILES for 2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide is CC1CCC(NC(=O)c2ccoc2Br)(C(N)=S)CC1.
What is the InChIKey of 2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide?
The InChIKey is NSJBTEHGQKYYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-8-2-5-13(6-3-8,12(15)19)16-11(17)9-4-7-18-10(9)14/h4,7-8H,2-3,5-6H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of 2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide?
2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide has a molecular weight of 345.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide is sourced from PubChem (CID 106852171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).