N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide

C15H17BrN2OS — CID 82704193

IUPACN-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)C1C2CCCCC21
InChIInChI=1S/C15H17BrN2OS/c16-8-5-6-12(11(7-8)14(17)20)18-15(19)13-9-3-1-2-4-10(9)13/h5-7,9-10,13H,1-4H2,(H2,17,20)(H,18,19)
InChIKeyIRQJNRZOUOAYLL-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.46
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide

N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 82704193) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID82704193
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)C1C2CCCCC21
InChIInChI=1S/C15H17BrN2OS/c16-8-5-6-12(11(7-8)14(17)20)18-15(19)13-9-3-1-2-4-10(9)13/h5-7,9-10,13H,1-4H2,(H2,17,20)(H,18,19)
InChIKeyIRQJNRZOUOAYLL-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.46
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-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide
CID 82703584
N-(4-bromo-2-fluorophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79139023
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608
N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 107789618
N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 82693983
N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
CID 82704113
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
N-(4-bromo-2-ethylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 81004246
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide (CID 82704193) is N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide is NC(=S)c1cc(Br)ccc1NC(=O)C1C2CCCCC21.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is IRQJNRZOUOAYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c16-8-5-6-12(11(7-8)14(17)20)18-15(19)13-9-3-1-2-4-10(9)13/h5-7,9-10,13H,1-4H2,(H2,17,20)(H,18,19).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide?
N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 353.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 82704193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).