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

C14H19BrN2O2S — CID 106852172

IUPAC2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide
SMILESCCC1CCC(NC(=O)c2ccoc2Br)(C(N)=S)CC1
InChIInChI=1S/C14H19BrN2O2S/c1-2-9-3-6-14(7-4-9,13(16)20)17-12(18)10-5-8-19-11(10)15/h5,8-9H,2-4,6-7H2,1H3,(H2,16,20)(H,17,18)
InChIKeyIDRGKXFFXMZYNR-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.40
Rot. Bonds4

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

2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide (PubChem CID 106852172) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide
PubChem CID106852172
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide
SMILESCCC1CCC(NC(=O)c2ccoc2Br)(C(N)=S)CC1
InChIInChI=1S/C14H19BrN2O2S/c1-2-9-3-6-14(7-4-9,13(16)20)17-12(18)10-5-8-19-11(10)15/h5,8-9H,2-4,6-7H2,1H3,(H2,16,20)(H,17,18)
InChIKeyIDRGKXFFXMZYNR-UHFFFAOYSA-N
XLogP3.40
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.40
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-methylcyclohexyl)furan-3-carboxamide
CID 106852171
2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
CID 61120816
N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
CID 61121408
N-(1-carbamothioyl-4-ethylcyclohexyl)-4-methylthiophene-3-carboxamide
CID 79802020
N-(1-carbamothioyl-4-ethylcyclohexyl)-2,5-dichlorothiophene-3-carboxamide
CID 107961704
2-bromo-N-(4-ethylcyclohexyl)furan-3-carboxamide
CID 106853765
N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide
CID 61121809
N-(1-carbamothioyl-4-ethylcyclohexyl)-5-fluoropyridine-2-carboxamide
CID 104638557
N-(1-carbamothioylcyclohexyl)-2-methylfuran-3-carboxamide
CID 61119738
1-[(2-bromofuran-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106850899
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide
CID 61121742
4-ethyl-1-(furan-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 43341551

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide?
The IUPAC name of 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide (CID 106852172) is 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide?
The canonical SMILES for 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide is CCC1CCC(NC(=O)c2ccoc2Br)(C(N)=S)CC1.
What is the InChIKey of 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide?
The InChIKey is IDRGKXFFXMZYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-2-9-3-6-14(7-4-9,13(16)20)17-12(18)10-5-8-19-11(10)15/h5,8-9H,2-4,6-7H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide?
2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide has a molecular weight of 359.29 g/mol, XLogP of 3.40, 4 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-ethylcyclohexyl)furan-3-carboxamide is sourced from PubChem (CID 106852172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).