N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide

C14H19N3OS2 — CID 61419450

IUPACN-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide
SMILESNC(=S)c1cccc(NC(=O)CN2CCCSCC2)c1
InChIInChI=1S/C14H19N3OS2/c15-14(19)11-3-1-4-12(9-11)16-13(18)10-17-5-2-7-20-8-6-17/h1,3-4,9H,2,5-8,10H2,(H2,15,19)(H,16,18)
InChIKeyGEQSZTGZAXIDHM-UHFFFAOYSA-N
MW309.46 g/mol
LogP1.70
Rot. Bonds4

About N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide

N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide (PubChem CID 61419450) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide
PubChem CID61419450
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC NameN-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide
SMILESNC(=S)c1cccc(NC(=O)CN2CCCSCC2)c1
InChIInChI=1S/C14H19N3OS2/c15-14(19)11-3-1-4-12(9-11)16-13(18)10-17-5-2-7-20-8-6-17/h1,3-4,9H,2,5-8,10H2,(H2,15,19)(H,16,18)
InChIKeyGEQSZTGZAXIDHM-UHFFFAOYSA-N
XLogP1.70
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
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
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
CID 54814769
N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide
CID 63002679
N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide
CID 61418614
N-(3-carbamothioylphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 24709451
N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 28543386
N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103533707
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 62839609
3-[[2-(azocan-1-yl)acetyl]amino]-N-methylbenzamide
CID 8679990
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
N-[3-(aminomethyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 16779298
N-(3-amino-4-chlorophenyl)-2-thiomorpholin-4-ylacetamide
CID 28786787

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide?
The IUPAC name of N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide (CID 61419450) is N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide is NC(=S)c1cccc(NC(=O)CN2CCCSCC2)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide?
The InChIKey is GEQSZTGZAXIDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c15-14(19)11-3-1-4-12(9-11)16-13(18)10-17-5-2-7-20-8-6-17/h1,3-4,9H,2,5-8,10H2,(H2,15,19)(H,16,18).
What are the key properties of N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide?
N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide has a molecular weight of 309.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide is sourced from PubChem (CID 61419450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).