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

C21H31N3O2S — CID 54789040

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C21H31N3O2S/c1-2-3-4-7-14-19(25)23-21(27)22-18-13-9-8-12-17(18)20(26)24-15-10-5-6-11-16-24/h8-9,12-13H,2-7,10-11,14-16H2,1H3,(H2,22,23,25,27)
InChIKeyRXWLFEICCJNXDK-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.49
Rot. Bonds7

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

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide (PubChem CID 54789040) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
PubChem CID54789040
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C21H31N3O2S/c1-2-3-4-7-14-19(25)23-21(27)22-18-13-9-8-12-17(18)20(26)24-15-10-5-6-11-16-24/h8-9,12-13H,2-7,10-11,14-16H2,1H3,(H2,22,23,25,27)
InChIKeyRXWLFEICCJNXDK-UHFFFAOYSA-N
XLogP4.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]tetradecanamide
CID 54791918
N-[2-(azepane-1-carbonyl)phenyl]octanamide
CID 4958626
N-[2-(piperidine-1-carbonyl)phenyl]hexanamide
CID 4953779
N-[2-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 30336776
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
N,N'-bis[2-(piperidine-1-carbonyl)phenyl]decanediamide
CID 17080136
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942705
N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide
CID 17196671
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide
CID 54786796
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4937998
2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4937041

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide (CID 54789040) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide is CCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide?
The InChIKey is RXWLFEICCJNXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-2-3-4-7-14-19(25)23-21(27)22-18-13-9-8-12-17(18)20(26)24-15-10-5-6-11-16-24/h8-9,12-13H,2-7,10-11,14-16H2,1H3,(H2,22,23,25,27).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide has a molecular weight of 389.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide is sourced from PubChem (CID 54789040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).