N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide

C23H27N3O3S — CID 4957725

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H27N3O3S/c1-2-29-18-11-9-10-17(16-18)21(27)25-23(30)24-20-13-6-5-12-19(20)22(28)26-14-7-3-4-8-15-26/h5-6,9-13,16H,2-4,7-8,14-15H2,1H3,(H2,24,25,27,30)
InChIKeyKYQKWFQFULMZHU-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.23
Rot. Bonds5

About N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide (PubChem CID 4957725) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
PubChem CID4957725
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H27N3O3S/c1-2-29-18-11-9-10-17(16-18)21(27)25-23(30)24-20-13-6-5-12-19(20)22(28)26-14-7-3-4-8-15-26/h5-6,9-13,16H,2-4,7-8,14-15H2,1H3,(H2,24,25,27,30)
InChIKeyKYQKWFQFULMZHU-UHFFFAOYSA-N
XLogP4.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926917
3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4957109
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
3-ethoxy-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 4957459
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide (CID 4957725) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is KYQKWFQFULMZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-29-18-11-9-10-17(16-18)21(27)25-23(30)24-20-13-6-5-12-19(20)22(28)26-14-7-3-4-8-15-26/h5-6,9-13,16H,2-4,7-8,14-15H2,1H3,(H2,24,25,27,30).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 425.55 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 4957725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).