N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide

C21H30N2O2S — CID 4949065

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H30N2O2S/c1-16(2)13-15-25-19-10-8-18(9-11-19)20(24)23-21(26)22-14-12-17-6-4-3-5-7-17/h6,8-11,16H,3-5,7,12-15H2,1-2H3,(H2,22,23,24,26)
InChIKeyMIVZHOJYCOLNHB-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.61
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide

N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 4949065) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID4949065
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H30N2O2S/c1-16(2)13-15-25-19-10-8-18(9-11-19)20(24)23-21(26)22-14-12-17-6-4-3-5-7-17/h6,8-11,16H,3-5,7,12-15H2,1-2H3,(H2,22,23,24,26)
InChIKeyMIVZHOJYCOLNHB-UHFFFAOYSA-N
XLogP4.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.61
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

4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide
CID 4949147
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-ethoxyethoxy)benzamide
CID 17112611
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
CID 46762065
N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 4949020
N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137482
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 99951861
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methylbutyl)urea
CID 110299684
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
CID 4949027

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide (CID 4949065) is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)NCCC2=CCCCC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is MIVZHOJYCOLNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-16(2)13-15-25-19-10-8-18(9-11-19)20(24)23-21(26)22-14-12-17-6-4-3-5-7-17/h6,8-11,16H,3-5,7,12-15H2,1-2H3,(H2,22,23,24,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide?
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 374.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4949065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).