N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide

C14H19ClN2S — CID 19654122

IUPACN-(5-chloro-2-methylphenyl)azepane-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCCCCC1
InChIInChI=1S/C14H19ClN2S/c1-11-6-7-12(15)10-13(11)16-14(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)
InChIKeyDWDWGUDBLLNHNQ-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.22
Rot. Bonds1

About N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide

N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide (PubChem CID 19654122) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)azepane-1-carbothioamide
PubChem CID19654122
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC NameN-(5-chloro-2-methylphenyl)azepane-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCCCCC1
InChIInChI=1S/C14H19ClN2S/c1-11-6-7-12(15)10-13(11)16-14(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)
InChIKeyDWDWGUDBLLNHNQ-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.22
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-(5-chloro-2-methylphenyl)azepane-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide (CID 19654122) is N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide is Cc1ccc(Cl)cc1NC(=S)N1CCCCCC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide?
The InChIKey is DWDWGUDBLLNHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-11-6-7-12(15)10-13(11)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-(5-chloro-2-methylphenyl)azepane-1-carbothioamide?
N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide has a molecular weight of 282.84 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)azepane-1-carbothioamide is sourced from PubChem (CID 19654122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).