N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C17H22N2O2S — CID 4635854

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)NCCC2=CCCCC2)o1
InChIInChI=1S/C17H22N2O2S/c1-13-7-8-15(21-13)9-10-16(20)19-17(22)18-12-11-14-5-3-2-4-6-14/h5,7-10H,2-4,6,11-12H2,1H3,(H2,18,19,20,22)
InChIKeySQHVUITVACUGIA-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.48
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 4635854) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID4635854
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)NCCC2=CCCCC2)o1
InChIInChI=1S/C17H22N2O2S/c1-13-7-8-15(21-13)9-10-16(20)19-17(22)18-12-11-14-5-3-2-4-6-14/h5,7-10H,2-4,6,11-12H2,1H3,(H2,18,19,20,22)
InChIKeySQHVUITVACUGIA-UHFFFAOYSA-N
XLogP3.48
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3661194
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
CID 909201
N-[(carbamothioylamino)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5171736
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 798471
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4635152
(E)-3-(5-methylfuran-2-yl)-N-[3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6074056
3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
CID 1319876
(E)-N-[(4-fluorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922712
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1221490
methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate
CID 30500473
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
CID 3319039
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949065

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 4635854) is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)NCCC2=CCCCC2)o1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is SQHVUITVACUGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-13-7-8-15(21-13)9-10-16(20)19-17(22)18-12-11-14-5-3-2-4-6-14/h5,7-10H,2-4,6,11-12H2,1H3,(H2,18,19,20,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 318.44 g/mol, XLogP of 3.48, 5 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]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 4635854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).