N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide

C22H20N2OS — CID 142853876

IUPACN-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide
SMILESC=CNC(=S)NC(=O)C1(C)CC23c4ccccc4C2c2ccccc2C13
InChIInChI=1S/C22H20N2OS/c1-3-23-20(26)24-19(25)21(2)12-22-16-11-7-6-10-15(16)17(22)13-8-4-5-9-14(13)18(21)22/h3-11,17-18H,1,12H2,2H3,(H2,23,24,25,26)
InChIKeyXMAJTFXHUIPFNM-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.71
Rot. Bonds2

About N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide

N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide (PubChem CID 142853876) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide.

Molecular Properties

Compound NameN-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide
PubChem CID142853876
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC NameN-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide
SMILESC=CNC(=S)NC(=O)C1(C)CC23c4ccccc4C2c2ccccc2C13
InChIInChI=1S/C22H20N2OS/c1-3-23-20(26)24-19(25)21(2)12-22-16-11-7-6-10-15(16)17(22)13-8-4-5-9-14(13)18(21)22/h3-11,17-18H,1,12H2,2H3,(H2,23,24,25,26)
InChIKeyXMAJTFXHUIPFNM-UHFFFAOYSA-N
XLogP3.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide?
The IUPAC name of N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide (CID 142853876) is N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide.
What is the SMILES notation for N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide?
The canonical SMILES for N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide is C=CNC(=S)NC(=O)C1(C)CC23c4ccccc4C2c2ccccc2C13.
What is the InChIKey of N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide?
The InChIKey is XMAJTFXHUIPFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-3-23-20(26)24-19(25)21(2)12-22-16-11-7-6-10-15(16)17(22)13-8-4-5-9-14(13)18(21)22/h3-11,17-18H,1,12H2,2H3,(H2,23,24,25,26).
What are the key properties of N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide?
N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide is sourced from PubChem (CID 142853876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).