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

C21H30N2O2S — CID 4947078

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C21H30N2O2S/c1-2-3-9-16-25-19-13-8-7-12-18(19)20(24)23-21(26)22-15-14-17-10-5-4-6-11-17/h7-8,10,12-13H,2-6,9,11,14-16H2,1H3,(H2,22,23,24,26)
InChIKeyBEOGYWTXLRZYAP-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.75
Rot. Bonds9

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

N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide (PubChem CID 4947078) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide
PubChem CID4947078
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C21H30N2O2S/c1-2-3-9-16-25-19-13-8-7-12-18(19)20(24)23-21(26)22-15-14-17-10-5-4-6-11-17/h7-8,10,12-13H,2-6,9,11,14-16H2,1H3,(H2,22,23,24,26)
InChIKeyBEOGYWTXLRZYAP-UHFFFAOYSA-N
XLogP4.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide
CID 17343665
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
N-(butylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17143030
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807780
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949065
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4942565
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28587927
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
CID 54785731
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide (CID 4947078) is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide?
The InChIKey is BEOGYWTXLRZYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-2-3-9-16-25-19-13-8-7-12-18(19)20(24)23-21(26)22-15-14-17-10-5-4-6-11-17/h7-8,10,12-13H,2-6,9,11,14-16H2,1H3,(H2,22,23,24,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide?
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide has a molecular weight of 374.55 g/mol, XLogP of 4.75, 9 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]-2-pentoxybenzamide is sourced from PubChem (CID 4947078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).