N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide

C14H15BrN2OS — CID 107789618

IUPACN-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
SMILESNC(=S)c1ccc(NC(=O)C2C3CCCC32)c(Br)c1
InChIInChI=1S/C14H15BrN2OS/c15-10-6-7(13(16)19)4-5-11(10)17-14(18)12-8-2-1-3-9(8)12/h4-6,8-9,12H,1-3H2,(H2,16,19)(H,17,18)
InChIKeyFAZZJACDGZHYPX-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.07
Rot. Bonds3

About N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide

N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 107789618) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
PubChem CID107789618
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC NameN-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
SMILESNC(=S)c1ccc(NC(=O)C2C3CCCC32)c(Br)c1
InChIInChI=1S/C14H15BrN2OS/c15-10-6-7(13(16)19)4-5-11(10)17-14(18)12-8-2-1-3-9(8)12/h4-6,8-9,12H,1-3H2,(H2,16,19)(H,17,18)
InChIKeyFAZZJACDGZHYPX-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2362359
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2375679
N-(2-bromo-4-methylphenyl)-2-cyclopentylacetamide
CID 2707548
N-(2-bromo-4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 2851587
N-(2-bromo-4-methylphenyl)cyclopentanecarboxamide
CID 896020
Acetanilide, 2-bromo-4'-(3-carbamoylpropyl)-
CID 50292
N-(2-bromo-4-methylphenyl)-2-methylpropanamide
CID 692187
N-(2-bromo-4-methylphenyl)pentanamide
CID 1742506
N-(2-Bromo-4-methylphenyl)benzamide
CID 853352
N-(2-bromophenyl)-3-phenylpropanamide
CID 727101
N-(2-bromophenyl)-3-cyclohexylpropanamide
CID 803846
N-(2-bromophenyl)-4-phenylbutanamide
CID 2226745

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide (CID 107789618) is N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide is NC(=S)c1ccc(NC(=O)C2C3CCCC32)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is FAZZJACDGZHYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c15-10-6-7(13(16)19)4-5-11(10)17-14(18)12-8-2-1-3-9(8)12/h4-6,8-9,12H,1-3H2,(H2,16,19)(H,17,18).
What are the key properties of N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide?
N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 339.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 107789618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).