N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide

C14H18N4O2S — CID 63002679

IUPACN-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide
SMILESNC(=S)c1cccc(NC(=O)CN2CCNC(=O)CC2)c1
InChIInChI=1S/C14H18N4O2S/c15-14(21)10-2-1-3-11(8-10)17-13(20)9-18-6-4-12(19)16-5-7-18/h1-3,8H,4-7,9H2,(H2,15,21)(H,16,19)(H,17,20)
InChIKeyNIHLYBNFHOMIIG-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.08
Rot. Bonds4

About N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide

N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide (PubChem CID 63002679) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide
PubChem CID63002679
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide
SMILESNC(=S)c1cccc(NC(=O)CN2CCNC(=O)CC2)c1
InChIInChI=1S/C14H18N4O2S/c15-14(21)10-2-1-3-11(8-10)17-13(20)9-18-6-4-12(19)16-5-7-18/h1-3,8H,4-7,9H2,(H2,15,21)(H,16,19)(H,17,20)
InChIKeyNIHLYBNFHOMIIG-UHFFFAOYSA-N
XLogP0.08
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide
CID 61419450
N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 28543386
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 62839609
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
CID 54814769
N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103533707
2-(5-oxo-1,4-diazepan-1-yl)acetohydrazide
CID 63582967
N-(4-amino-2-chlorophenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide
CID 63004252
N-(3-carbamothioylphenyl)-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 28945240
1-phenacyl-1,4-diazepan-5-one
CID 63004139
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide
CID 29298836

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide (CID 63002679) is N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide is NC(=S)c1cccc(NC(=O)CN2CCNC(=O)CC2)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide?
The InChIKey is NIHLYBNFHOMIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c15-14(21)10-2-1-3-11(8-10)17-13(20)9-18-6-4-12(19)16-5-7-18/h1-3,8H,4-7,9H2,(H2,15,21)(H,16,19)(H,17,20).
What are the key properties of N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide?
N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide has a molecular weight of 306.39 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 63002679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).