N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide

C17H24N2O4S — CID 1416665

IUPACN-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)N2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C17H24N2O4S/c1-21-13-10-12(11-14(22-2)15(13)23-3)16(20)18-17(24)19-8-6-4-5-7-9-19/h10-11H,4-9H2,1-3H3,(H,18,20,24)
InChIKeyYESSBBCWHQBYPF-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.60
Rot. Bonds4

About N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide

N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide (PubChem CID 1416665) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide
PubChem CID1416665
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)N2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C17H24N2O4S/c1-21-13-10-12(11-14(22-2)15(13)23-3)16(20)18-17(24)19-8-6-4-5-7-9-19/h10-11H,4-9H2,1-3H3,(H,18,20,24)
InChIKeyYESSBBCWHQBYPF-UHFFFAOYSA-N
XLogP2.60
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide (CID 1416665) is N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)N2CCCCCC2)cc(OC)c1OC.
What is the InChIKey of N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide?
The InChIKey is YESSBBCWHQBYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-21-13-10-12(11-14(22-2)15(13)23-3)16(20)18-17(24)19-8-6-4-5-7-9-19/h10-11H,4-9H2,1-3H3,(H,18,20,24).
What are the key properties of N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide?
N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide has a molecular weight of 352.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1416665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).