3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide

C18H22N2O3S — CID 732203

IUPAC3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NC(=S)NC1CCCCCC1
InChIInChI=1S/C18H22N2O3S/c21-17(20-18(24)19-14-5-3-1-2-4-6-14)10-8-13-7-9-15-16(11-13)23-12-22-15/h7-11,14H,1-6,12H2,(H2,19,20,21,24)
InChIKeyQEDLZYHGFPJNSW-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.14
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide (PubChem CID 732203) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
PubChem CID732203
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NC(=S)NC1CCCCCC1
InChIInChI=1S/C18H22N2O3S/c21-17(20-18(24)19-14-5-3-1-2-4-6-14)10-8-13-7-9-15-16(11-13)23-12-22-15/h7-11,14H,1-6,12H2,(H2,19,20,21,24)
InChIKeyQEDLZYHGFPJNSW-UHFFFAOYSA-N
XLogP3.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide
CID 6724103
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclohexylbenzamide
CID 1286179
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea
CID 6861405
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705093
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 6952618
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 23350355

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide (CID 732203) is 3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)NC(=S)NC1CCCCCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide?
The InChIKey is QEDLZYHGFPJNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-17(20-18(24)19-14-5-3-1-2-4-6-14)10-8-13-7-9-15-16(11-13)23-12-22-15/h7-11,14H,1-6,12H2,(H2,19,20,21,24).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide has a molecular weight of 346.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 732203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).