2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide

C15H19BrN2OS — CID 1226755

IUPAC2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide
SMILESCN(C(=S)NC(=O)c1ccccc1Br)C1CCCCC1
InChIInChI=1S/C15H19BrN2OS/c1-18(11-7-3-2-4-8-11)15(20)17-14(19)12-9-5-6-10-13(12)16/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,19,20)
InChIKeyUXKMSKHJGSKHMM-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.73
Rot. Bonds2

About 2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide

2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide (PubChem CID 1226755) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide
PubChem CID1226755
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide
SMILESCN(C(=S)NC(=O)c1ccccc1Br)C1CCCCC1
InChIInChI=1S/C15H19BrN2OS/c1-18(11-7-3-2-4-8-11)15(20)17-14(19)12-9-5-6-10-13(12)16/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,19,20)
InChIKeyUXKMSKHJGSKHMM-UHFFFAOYSA-N
XLogP3.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide (CID 1226755) is 2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide is CN(C(=S)NC(=O)c1ccccc1Br)C1CCCCC1.
What is the InChIKey of 2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide?
The InChIKey is UXKMSKHJGSKHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-18(11-7-3-2-4-8-11)15(20)17-14(19)12-9-5-6-10-13(12)16/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,19,20).
What are the key properties of 2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide?
2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide has a molecular weight of 355.30 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide is sourced from PubChem (CID 1226755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).