N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide

C15H19N3O2S — CID 28543386

IUPACN-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
SMILESNC(=S)c1cccc(NC(=O)CN2CCCCCC2=O)c1
InChIInChI=1S/C15H19N3O2S/c16-15(21)11-5-4-6-12(9-11)17-13(19)10-18-8-3-1-2-7-14(18)20/h4-6,9H,1-3,7-8,10H2,(H2,16,21)(H,17,19)
InChIKeyMKDMKWGHGKSUOF-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.66
Rot. Bonds4

About N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide

N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 28543386) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
PubChem CID28543386
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
SMILESNC(=S)c1cccc(NC(=O)CN2CCCCCC2=O)c1
InChIInChI=1S/C15H19N3O2S/c16-15(21)11-5-4-6-12(9-11)17-13(19)10-18-8-3-1-2-7-14(18)20/h4-6,9H,1-3,7-8,10H2,(H2,16,21)(H,17,19)
InChIKeyMKDMKWGHGKSUOF-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-(3-carbamothioylphenyl)-2-piperidin-1-ylacetamide
CID 24691128
methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate
CID 31321337
N-(3-acetylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9209614
N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide
CID 29298836
N-(3-fluorophenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzamide
CID 55887711
4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]benzamide
CID 110689860
N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 29276180
N-(3-hydroxyphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 28789155
N-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9067963
N-(3-carbamothioylphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 24709451
2-[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenoxy]acetic acid
CID 119224754
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
CID 54814769

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide (CID 28543386) is N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide is NC(=S)c1cccc(NC(=O)CN2CCCCCC2=O)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is MKDMKWGHGKSUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-15(21)11-5-4-6-12(9-11)17-13(19)10-18-8-3-1-2-7-14(18)20/h4-6,9H,1-3,7-8,10H2,(H2,16,21)(H,17,19).
What are the key properties of N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide?
N-(3-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-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 28543386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).