1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide

C14H17N3O2S — CID 166719157

IUPAC1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide
SMILESC=CNC(=S)NC(=O)C1(C(=O)NC2=CCCC=C2)CC1
InChIInChI=1S/C14H17N3O2S/c1-2-15-13(20)17-12(19)14(8-9-14)11(18)16-10-6-4-3-5-7-10/h2,4,6-7H,1,3,5,8-9H2,(H,16,18)(H2,15,17,19,20)
InChIKeyWSOSERQHMBXEPF-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.25
Rot. Bonds4

About 1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide

1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide (PubChem CID 166719157) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide
PubChem CID166719157
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide
SMILESC=CNC(=S)NC(=O)C1(C(=O)NC2=CCCC=C2)CC1
InChIInChI=1S/C14H17N3O2S/c1-2-15-13(20)17-12(19)14(8-9-14)11(18)16-10-6-4-3-5-7-10/h2,4,6-7H,1,3,5,8-9H2,(H,16,18)(H2,15,17,19,20)
InChIKeyWSOSERQHMBXEPF-UHFFFAOYSA-N
XLogP1.25
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide (CID 166719157) is 1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide is C=CNC(=S)NC(=O)C1(C(=O)NC2=CCCC=C2)CC1.
What is the InChIKey of 1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is WSOSERQHMBXEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-15-13(20)17-12(19)14(8-9-14)11(18)16-10-6-4-3-5-7-10/h2,4,6-7H,1,3,5,8-9H2,(H,16,18)(H2,15,17,19,20).
What are the key properties of 1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide?
1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 291.38 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexa-1,5-dien-1-yl-1-N'-(ethenylcarbamothioyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 166719157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).