N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide

C16H23N3OS — CID 78962641

IUPACN-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)N2CCCCCC2C)cc1
InChIInChI=1S/C16H23N3OS/c1-12-6-4-3-5-11-19(12)16(21)18-15-9-7-14(8-10-15)17-13(2)20/h7-10,12H,3-6,11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyRZZNXFHGZXVTSF-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.61
Rot. Bonds2

About N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide

N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide (PubChem CID 78962641) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide
PubChem CID78962641
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)N2CCCCCC2C)cc1
InChIInChI=1S/C16H23N3OS/c1-12-6-4-3-5-11-19(12)16(21)18-15-9-7-14(8-10-15)17-13(2)20/h7-10,12H,3-6,11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyRZZNXFHGZXVTSF-UHFFFAOYSA-N
XLogP3.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
CID 78962558
(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389300
N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]acetamide
CID 669487
N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389302
(2R)-N-[4-(ethylsulfamoyl)phenyl]-2-methylpiperidine-1-carbothioamide
CID 27518485
N-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 24537530
(2R)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342635
(2S)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342636
N-(4-acetamidophenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 4818604
2-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 23823514
N-[4-(cyclooctanecarbonyl)phenyl]acetamide
CID 65018343

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide?
The IUPAC name of N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide (CID 78962641) is N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)N2CCCCCC2C)cc1.
What is the InChIKey of N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide?
The InChIKey is RZZNXFHGZXVTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12-6-4-3-5-11-19(12)16(21)18-15-9-7-14(8-10-15)17-13(2)20/h7-10,12H,3-6,11H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide?
N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide has a molecular weight of 305.45 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylazepane-1-carbothioyl)amino]phenyl]acetamide is sourced from PubChem (CID 78962641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).