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

C19H27N3O2S — CID 26159915

IUPACN-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H27N3O2S/c1-14(2)12-17(23)21-19(25)20-16-9-7-8-15(13-16)18(24)22-10-5-3-4-6-11-22/h7-9,13-14H,3-6,10-12H2,1-2H3,(H2,20,21,23,25)
InChIKeyBJYVCSLMHOCMLU-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.56
Rot. Bonds4

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

N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 26159915) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
PubChem CID26159915
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H27N3O2S/c1-14(2)12-17(23)21-19(25)20-16-9-7-8-15(13-16)18(24)22-10-5-3-4-6-11-22/h7-9,13-14H,3-6,10-12H2,1-2H3,(H2,20,21,23,25)
InChIKeyBJYVCSLMHOCMLU-UHFFFAOYSA-N
XLogP3.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168674
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 26159935
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 26159993
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 26159883
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806834
4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26161998
4-amino-N-[3-(piperidine-1-carbonyl)phenyl]pentanamide;hydrochloride
CID 120560909
N-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyrrol-1-ylbutanamide
CID 56826279
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
N-[3-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 110931885
2-(methylamino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119740126

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide (CID 26159915) is N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is BJYVCSLMHOCMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-14(2)12-17(23)21-19(25)20-16-9-7-8-15(13-16)18(24)22-10-5-3-4-6-11-22/h7-9,13-14H,3-6,10-12H2,1-2H3,(H2,20,21,23,25).
What are the key properties of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide?
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 361.51 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 26159915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).