N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide

C17H22N2OS — CID 833378

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C17H22N2OS/c1-13-7-5-6-10-15(13)16(20)19-17(21)18-12-11-14-8-3-2-4-9-14/h5-8,10H,2-4,9,11-12H2,1H3,(H2,18,19,20,21)
InChIKeyYTMISJFWWDMMBU-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.49
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide

N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide (PubChem CID 833378) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide
PubChem CID833378
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C17H22N2OS/c1-13-7-5-6-10-15(13)16(20)19-17(21)18-12-11-14-8-3-2-4-9-14/h5-8,10H,2-4,9,11-12H2,1H3,(H2,18,19,20,21)
InChIKeyYTMISJFWWDMMBU-UHFFFAOYSA-N
XLogP3.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide (CID 833378) is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide?
The InChIKey is YTMISJFWWDMMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-13-7-5-6-10-15(13)16(20)19-17(21)18-12-11-14-8-3-2-4-9-14/h5-8,10H,2-4,9,11-12H2,1H3,(H2,18,19,20,21).
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide?
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide has a molecular weight of 302.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 833378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).