N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide

C14H19BrN2S — CID 2725452

IUPACN-(4-bromo-3-methylphenyl)azepane-1-carbothioamide
SMILESCc1cc(NC(=S)N2CCCCCC2)ccc1Br
InChIInChI=1S/C14H19BrN2S/c1-11-10-12(6-7-13(11)15)16-14(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)
InChIKeyHNOPYKKQBOOSDW-UHFFFAOYSA-N
MW327.29 g/mol
LogP4.33
Rot. Bonds1

About N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide

N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide (PubChem CID 2725452) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)azepane-1-carbothioamide
PubChem CID2725452
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC NameN-(4-bromo-3-methylphenyl)azepane-1-carbothioamide
SMILESCc1cc(NC(=S)N2CCCCCC2)ccc1Br
InChIInChI=1S/C14H19BrN2S/c1-11-10-12(6-7-13(11)15)16-14(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)
InChIKeyHNOPYKKQBOOSDW-UHFFFAOYSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide (CID 2725452) is N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide is Cc1cc(NC(=S)N2CCCCCC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide?
The InChIKey is HNOPYKKQBOOSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-11-10-12(6-7-13(11)15)16-14(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18).
What are the key properties of N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide?
N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide has a molecular weight of 327.29 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide is sourced from PubChem (CID 2725452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).