N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide

C25H31N3O3S — CID 17141607

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-3-18(2)31-20-14-12-19(13-15-20)23(29)27-25(32)26-22-11-7-6-10-21(22)24(30)28-16-8-4-5-9-17-28/h6-7,10-15,18H,3-5,8-9,16-17H2,1-2H3,(H2,26,27,29,32)
InChIKeyZAERGRKGGJBCII-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.01
Rot. Bonds6

About N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide (PubChem CID 17141607) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
PubChem CID17141607
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-3-18(2)31-20-14-12-19(13-15-20)23(29)27-25(32)26-22-11-7-6-10-21(22)24(30)28-16-8-4-5-9-17-28/h6-7,10-15,18H,3-5,8-9,16-17H2,1-2H3,(H2,26,27,29,32)
InChIKeyZAERGRKGGJBCII-UHFFFAOYSA-N
XLogP5.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.01
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

4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
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
4-butan-2-yloxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17141296
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148503
4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3287448

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide (CID 17141607) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
The InChIKey is ZAERGRKGGJBCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-3-18(2)31-20-14-12-19(13-15-20)23(29)27-25(32)26-22-11-7-6-10-21(22)24(30)28-16-8-4-5-9-17-28/h6-7,10-15,18H,3-5,8-9,16-17H2,1-2H3,(H2,26,27,29,32).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide has a molecular weight of 453.61 g/mol, XLogP of 5.01, 6 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]-4-butan-2-yloxybenzamide is sourced from PubChem (CID 17141607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).