N-(2-ethoxyphenyl)azepane-1-carbothioamide

C15H22N2OS — CID 971731

IUPACN-(2-ethoxyphenyl)azepane-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCCCCC1
InChIInChI=1S/C15H22N2OS/c1-2-18-14-10-6-5-9-13(14)16-15(19)17-11-7-3-4-8-12-17/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,16,19)
InChIKeyHUQLWAMWGBOBTJ-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.66
Rot. Bonds3

About N-(2-ethoxyphenyl)azepane-1-carbothioamide

N-(2-ethoxyphenyl)azepane-1-carbothioamide (PubChem CID 971731) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)azepane-1-carbothioamide
PubChem CID971731
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-(2-ethoxyphenyl)azepane-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCCCCC1
InChIInChI=1S/C15H22N2OS/c1-2-18-14-10-6-5-9-13(14)16-15(19)17-11-7-3-4-8-12-17/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,16,19)
InChIKeyHUQLWAMWGBOBTJ-UHFFFAOYSA-N
XLogP3.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 722774
Thiambutosine
CID 3002003
1-(2-Ethoxyphenyl)piperazine
CID 83357
1-[2-(Propan-2-yloxy)phenyl]piperazine
CID 10944016
1-(2-Butoxyphenyl)piperazine
CID 14479837
1-[4-(2-Diethylaminoethyloxy)phenyl]-3-(4-isobutoxyphenyl)thiourea
CID 3002005
N-(4-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 674781
N-(2-ethoxyphenyl)-3,4-dihydroquinoline-1(2H)-carbothioamide
CID 714721
3-(2-phenoxyethyl)-1H-benzimidazole-2-thione
CID 761457
5-Cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione
CID 950802
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)azepane-1-carbothioamide?
The IUPAC name of N-(2-ethoxyphenyl)azepane-1-carbothioamide (CID 971731) is N-(2-ethoxyphenyl)azepane-1-carbothioamide.
What is the SMILES notation for N-(2-ethoxyphenyl)azepane-1-carbothioamide?
The canonical SMILES for N-(2-ethoxyphenyl)azepane-1-carbothioamide is CCOc1ccccc1NC(=S)N1CCCCCC1.
What is the InChIKey of N-(2-ethoxyphenyl)azepane-1-carbothioamide?
The InChIKey is HUQLWAMWGBOBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-2-18-14-10-6-5-9-13(14)16-15(19)17-11-7-3-4-8-12-17/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,16,19).
What are the key properties of N-(2-ethoxyphenyl)azepane-1-carbothioamide?
N-(2-ethoxyphenyl)azepane-1-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)azepane-1-carbothioamide is sourced from PubChem (CID 971731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).