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

C25H31N3O3S — CID 26159993

IUPACN-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C25H31N3O3S/c1-18(2)17-31-22-12-8-9-19(16-22)23(29)27-25(32)26-21-11-7-10-20(15-21)24(30)28-13-5-3-4-6-14-28/h7-12,15-16,18H,3-6,13-14,17H2,1-2H3,(H2,26,27,29,32)
InChIKeyNVMTUMXSEWWFLX-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.86
Rot. Bonds6

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

N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 26159993) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
PubChem CID26159993
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C25H31N3O3S/c1-18(2)17-31-22-12-8-9-19(16-22)23(29)27-25(32)26-21-11-7-10-20(15-21)24(30)28-13-5-3-4-6-14-28/h7-12,15-16,18H,3-6,13-14,17H2,1-2H3,(H2,26,27,29,32)
InChIKeyNVMTUMXSEWWFLX-UHFFFAOYSA-N
XLogP4.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.86
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

N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 26159935
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 26159915
2-[3-(2-methylpropoxy)anilino]-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54823197
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168288
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17199402
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17317531
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17199401

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 26159993) is N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is CC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is NVMTUMXSEWWFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-18(2)17-31-22-12-8-9-19(16-22)23(29)27-25(32)26-21-11-7-10-20(15-21)24(30)28-13-5-3-4-6-14-28/h7-12,15-16,18H,3-6,13-14,17H2,1-2H3,(H2,26,27,29,32).
What are the key properties of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 453.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 26159993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).