2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide

C24H36N4OS — CID 74225204

IUPAC2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1CCCN(C(=S)NCCC2=CCCCC2)CC1)NCCc1ccccc1
InChIInChI=1S/C24H36N4OS/c29-23(25-14-12-21-8-3-1-4-9-21)20-27-16-7-17-28(19-18-27)24(30)26-15-13-22-10-5-2-6-11-22/h1,3-4,8-10H,2,5-7,11-20H2,(H,25,29)(H,26,30)
InChIKeyVYQRCCMZTXIWHU-UHFFFAOYSA-N
MW428.65 g/mol
LogP3.12
Rot. Bonds8

About 2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide

2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 74225204) has the molecular formula C24H36N4OS and a molecular weight of 428.65 g/mol. Its IUPAC name is 2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID74225204
Molecular FormulaC24H36N4OS
Molecular Weight428.65 g/mol
Exact Mass428.26
IUPAC Name2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1CCCN(C(=S)NCCC2=CCCCC2)CC1)NCCc1ccccc1
InChIInChI=1S/C24H36N4OS/c29-23(25-14-12-21-8-3-1-4-9-21)20-27-16-7-17-28(19-18-27)24(30)26-15-13-22-10-5-2-6-11-22/h1,3-4,8-10H,2,5-7,11-20H2,(H,25,29)(H,26,30)
InChIKeyVYQRCCMZTXIWHU-UHFFFAOYSA-N
XLogP3.12
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 3834791
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-phenylpropylamino)acetamide
CID 108993941
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 17148746
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 24534438
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435209
2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 107856024
N'-benzyl-N-[2-(cyclohexen-1-yl)ethyl]propanediamide
CID 108942883
N-[2-(cyclohexen-1-yl)ethyl]-3-(3-phenylpropylamino)propanamide
CID 109014685
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673045
4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 4521959
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]acetamide
CID 166232642

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide (CID 74225204) is 2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide is O=C(CN1CCCN(C(=S)NCCC2=CCCCC2)CC1)NCCc1ccccc1.
What is the InChIKey of 2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is VYQRCCMZTXIWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4OS/c29-23(25-14-12-21-8-3-1-4-9-21)20-27-16-7-17-28(19-18-27)24(30)26-15-13-22-10-5-2-6-11-22/h1,3-4,8-10H,2,5-7,11-20H2,(H,25,29)(H,26,30).
What are the key properties of 2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide?
2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 428.65 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 74225204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).