N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide

C37H68N2O2S — CID 173415612

IUPACN-(octadec-9-enoylcarbamothioyl)octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(=S)NC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C37H68N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)38-37(42)39-36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3,(H2,38,39,40,41,42)
InChIKeyFNRNQTNNRAEQJJ-UHFFFAOYSA-N
MW605.03 g/mol
LogP11.58
Rot. Bonds30

About N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide

N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide (PubChem CID 173415612) has the molecular formula C37H68N2O2S and a molecular weight of 605.03 g/mol. Its IUPAC name is N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide.

Molecular Properties

Compound NameN-(octadec-9-enoylcarbamothioyl)octadec-9-enamide
PubChem CID173415612
Molecular FormulaC37H68N2O2S
Molecular Weight605.03 g/mol
Exact Mass604.50
IUPAC NameN-(octadec-9-enoylcarbamothioyl)octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(=S)NC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C37H68N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)38-37(42)39-36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3,(H2,38,39,40,41,42)
InChIKeyFNRNQTNNRAEQJJ-UHFFFAOYSA-N
XLogP11.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.03
LogP ≤ 511.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(E)-N-carbamothioyloctadec-9-enamide
CID 5474176
(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide
CID 10121222
N-prop-2-enoyloctadec-9-enamide
CID 173156357
4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
CID 154198656
N-decanoyldecanamide
CID 87914075
N-[(hexanoylamino)carbamothioyl]pentanamide
CID 4955659
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
(Z)-N-chlorooctadec-9-enamide
CID 174372147
(E)-octadec-9-enehydrazide
CID 6281873
(Z)-N',N'-diethyloctadec-9-enehydrazide
CID 88708454

Frequently Asked Questions

What is the IUPAC name of N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide?
The IUPAC name of N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide (CID 173415612) is N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide.
What is the SMILES notation for N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide?
The canonical SMILES for N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NC(=S)NC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide?
The InChIKey is FNRNQTNNRAEQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)38-37(42)39-36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3,(H2,38,39,40,41,42).
What are the key properties of N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide?
N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide has a molecular weight of 605.03 g/mol, XLogP of 11.58, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide is sourced from PubChem (CID 173415612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).