3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide

C19H20N2OS — CID 125495003

IUPAC3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide
SMILESNC(=O)CCC1(C(N)=S)c2ccccc2CCc2ccccc21
InChIInChI=1S/C19H20N2OS/c20-17(22)11-12-19(18(21)23)15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-8H,9-12H2,(H2,20,22)(H2,21,23)
InChIKeyWFELITCYORKXLK-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.62
Rot. Bonds4

About 3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide

3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide (PubChem CID 125495003) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide.

Molecular Properties

Compound Name3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide
PubChem CID125495003
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide
SMILESNC(=O)CCC1(C(N)=S)c2ccccc2CCc2ccccc21
InChIInChI=1S/C19H20N2OS/c20-17(22)11-12-19(18(21)23)15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-8H,9-12H2,(H2,20,22)(H2,21,23)
InChIKeyWFELITCYORKXLK-UHFFFAOYSA-N
XLogP2.62
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.62
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 3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide?
The IUPAC name of 3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide (CID 125495003) is 3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide.
What is the SMILES notation for 3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide?
The canonical SMILES for 3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide is NC(=O)CCC1(C(N)=S)c2ccccc2CCc2ccccc21.
What is the InChIKey of 3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide?
The InChIKey is WFELITCYORKXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c20-17(22)11-12-19(18(21)23)15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-8H,9-12H2,(H2,20,22)(H2,21,23).
What are the key properties of 3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide?
3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide has a molecular weight of 324.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbamothioyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanamide is sourced from PubChem (CID 125495003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).