(E)-N-carbamothioyloctadec-9-enamide

C19H36N2OS — CID 5474176

IUPAC(E)-N-carbamothioyloctadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(N)=S
InChIInChI=1S/C19H36N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(20)23/h9-10H,2-8,11-17H2,1H3,(H3,20,21,22,23)/b10-9+
InChIKeyIXLQKCCQRMNKKT-MDZDMXLPSA-N
MW340.58 g/mol
LogP5.38
Rot. Bonds15

About (E)-N-carbamothioyloctadec-9-enamide

(E)-N-carbamothioyloctadec-9-enamide (PubChem CID 5474176) has the molecular formula C19H36N2OS and a molecular weight of 340.58 g/mol. Its IUPAC name is (E)-N-carbamothioyloctadec-9-enamide.

Molecular Properties

Compound Name(E)-N-carbamothioyloctadec-9-enamide
PubChem CID5474176
Molecular FormulaC19H36N2OS
Molecular Weight340.58 g/mol
Exact Mass340.25
IUPAC Name(E)-N-carbamothioyloctadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(N)=S
InChIInChI=1S/C19H36N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(20)23/h9-10H,2-8,11-17H2,1H3,(H3,20,21,22,23)/b10-9+
InChIKeyIXLQKCCQRMNKKT-MDZDMXLPSA-N
XLogP5.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide
CID 5474175
N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide
CID 173415612
(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide
CID 10121222
(E)-icos-11-enamide
CID 5365373
octadec-9-enamide
CID 75990485
(Z)-tetratriacont-9-enamide
CID 86624387
octadec-8-enamide
CID 57212690
(Z)-tricos-15-enamide
CID 155109212
(Z)-(113C)octadec-9-enamide
CID 175811454
(E)-octadec-9-enehydrazide
CID 6281873
(Z)-octadec-9-enamide;platinum
CID 174872668
(Z)-octadec-9-enamide;hydrobromide
CID 146504042

Frequently Asked Questions

What is the IUPAC name of (E)-N-carbamothioyloctadec-9-enamide?
The IUPAC name of (E)-N-carbamothioyloctadec-9-enamide (CID 5474176) is (E)-N-carbamothioyloctadec-9-enamide.
What is the SMILES notation for (E)-N-carbamothioyloctadec-9-enamide?
The canonical SMILES for (E)-N-carbamothioyloctadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NC(N)=S.
What is the InChIKey of (E)-N-carbamothioyloctadec-9-enamide?
The InChIKey is IXLQKCCQRMNKKT-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H36N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(20)23/h9-10H,2-8,11-17H2,1H3,(H3,20,21,22,23)/b10-9+.
What are the key properties of (E)-N-carbamothioyloctadec-9-enamide?
(E)-N-carbamothioyloctadec-9-enamide has a molecular weight of 340.58 g/mol, XLogP of 5.38, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-carbamothioyloctadec-9-enamide is sourced from PubChem (CID 5474176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).