N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide

C15H19N3O2S — CID 29276180

IUPACN-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
SMILESNC(=S)c1ccccc1NC(=O)CN1CCCCCC1=O
InChIInChI=1S/C15H19N3O2S/c16-15(21)11-6-3-4-7-12(11)17-13(19)10-18-9-5-1-2-8-14(18)20/h3-4,6-7H,1-2,5,8-10H2,(H2,16,21)(H,17,19)
InChIKeyBTCXAWUULAXMOV-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.66
Rot. Bonds4

About N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide

N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 29276180) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
PubChem CID29276180
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
SMILESNC(=S)c1ccccc1NC(=O)CN1CCCCCC1=O
InChIInChI=1S/C15H19N3O2S/c16-15(21)11-6-3-4-7-12(11)17-13(19)10-18-9-5-1-2-8-14(18)20/h3-4,6-7H,1-2,5,8-10H2,(H2,16,21)(H,17,19)
InChIKeyBTCXAWUULAXMOV-UHFFFAOYSA-N
XLogP1.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.66
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

N-(2-carbamothioylphenyl)-3-(2-oxopyrrolidin-1-yl)propanamide
CID 24698981
2-(2-oxoazepan-1-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30583518
methyl 2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 43406096
N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 28543386
1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8654421
N-(2-morpholin-4-ylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 17497069
N-(2-morpholin-4-ylphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 78865765
2-(2-oxopiperidin-1-yl)-N-(2-pyrazol-1-ylphenyl)acetamide
CID 78883367
N-(2-cyclopentyloxyphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 78891418
4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]benzamide
CID 110689860
2-(2-oxoazepan-1-yl)-N-phenylmethoxyacetamide
CID 47116839
2-(2-oxoazepan-1-yl)-N-(5-phenyl-2-pyridinyl)acetamide
CID 71888287

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide (CID 29276180) is N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide is NC(=S)c1ccccc1NC(=O)CN1CCCCCC1=O.
What is the InChIKey of N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is BTCXAWUULAXMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-15(21)11-6-3-4-7-12(11)17-13(19)10-18-9-5-1-2-8-14(18)20/h3-4,6-7H,1-2,5,8-10H2,(H2,16,21)(H,17,19).
What are the key properties of N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide?
N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide has a molecular weight of 305.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 29276180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).