N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide

C12H13BrN2OS — CID 974476

IUPACN-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide
SMILESO=C(NC(=S)Nc1ccccc1Br)C1CCC1
InChIInChI=1S/C12H13BrN2OS/c13-9-6-1-2-7-10(9)14-12(17)15-11(16)8-4-3-5-8/h1-2,6-8H,3-5H2,(H2,14,15,16,17)
InChIKeySLLIKOUWXJBRMJ-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.06
Rot. Bonds2

About N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide

N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide (PubChem CID 974476) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide
PubChem CID974476
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC NameN-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide
SMILESO=C(NC(=S)Nc1ccccc1Br)C1CCC1
InChIInChI=1S/C12H13BrN2OS/c13-9-6-1-2-7-10(9)14-12(17)15-11(16)8-4-3-5-8/h1-2,6-8H,3-5H2,(H2,14,15,16,17)
InChIKeySLLIKOUWXJBRMJ-UHFFFAOYSA-N
XLogP3.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.06
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-bromophenyl)carbamothioyl]cyclobutanecarboxamide
CID 1791701
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2362359
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2375679
N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide
CID 833919
N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide
CID 886172
N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2210189
N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 934950
N-[(2-bromophenyl)carbamothioyl]cyclopropanecarboxamide
CID 970763
N-[(2-bromophenyl)carbamothioyl]cyclohexanecarboxamide
CID 1284369
N-[(4-bromophenyl)carbamothioyl]pentanamide
CID 1718181
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
CID 17100465
N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
CID 2362356

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide (CID 974476) is N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide is O=C(NC(=S)Nc1ccccc1Br)C1CCC1.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide?
The InChIKey is SLLIKOUWXJBRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c13-9-6-1-2-7-10(9)14-12(17)15-11(16)8-4-3-5-8/h1-2,6-8H,3-5H2,(H2,14,15,16,17).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide?
N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide has a molecular weight of 313.22 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide is sourced from PubChem (CID 974476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).