N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide

C70H138N8O4S4 — CID 5474175

IUPACN-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(N)=S.CCCCCCCCCCCCCC(=O)NC(N)=S.CCCCCCCCCCCCCCCC(=O)NC(N)=S.CCCCCCCCCCCCCCCCCC(=O)NC(N)=S
InChIInChI=1S/C19H38N2OS.C19H36N2OS.C17H34N2OS.C15H30N2OS/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(20)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20)19-17(18)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14(18)17-15(16)19/h2-17H2,1H3,(H3,20,21,22,23);9-10H,2-8,11-17H2,1H3,(H3,20,21,22,23);2-15H2,1H3,(H3,18,19,20,21);2-13H2,1H3,(H3,16,17,18,19)/b;10-9+;;
InChIKeyYOLBBZLBKJREGC-VAIVLIKXSA-N
MW1284.19 g/mol
LogP19.87
Rot. Bonds57

About N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide

N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide (PubChem CID 5474175) has the molecular formula C70H138N8O4S4 and a molecular weight of 1284.19 g/mol. Its IUPAC name is N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide.

Molecular Properties

Compound NameN-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide
PubChem CID5474175
Molecular FormulaC70H138N8O4S4
Molecular Weight1284.19 g/mol
Exact Mass1282.97
IUPAC NameN-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(N)=S.CCCCCCCCCCCCCC(=O)NC(N)=S.CCCCCCCCCCCCCCCC(=O)NC(N)=S.CCCCCCCCCCCCCCCCCC(=O)NC(N)=S
InChIInChI=1S/C19H38N2OS.C19H36N2OS.C17H34N2OS.C15H30N2OS/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(20)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20)19-17(18)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14(18)17-15(16)19/h2-17H2,1H3,(H3,20,21,22,23);9-10H,2-8,11-17H2,1H3,(H3,20,21,22,23);2-15H2,1H3,(H3,18,19,20,21);2-13H2,1H3,(H3,16,17,18,19)/b;10-9+;;
InChIKeyYOLBBZLBKJREGC-VAIVLIKXSA-N
XLogP19.87
TPSA220.48 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds57
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.19
LogP ≤ 519.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

(E)-N-carbamothioyloctadec-9-enamide
CID 5474176
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;hydrobromide
CID 146504042
(Z)-octadec-9-enamide;platinum
CID 174872668

Frequently Asked Questions

What is the IUPAC name of N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide?
The IUPAC name of N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide (CID 5474175) is N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide.
What is the SMILES notation for N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide?
The canonical SMILES for N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide is CCCCCCCC/C=C/CCCCCCCC(=O)NC(N)=S.CCCCCCCCCCCCCC(=O)NC(N)=S.CCCCCCCCCCCCCCCC(=O)NC(N)=S.CCCCCCCCCCCCCCCCCC(=O)NC(N)=S.
What is the InChIKey of N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide?
The InChIKey is YOLBBZLBKJREGC-VAIVLIKXSA-N. The full InChI is InChI=1S/C19H38N2OS.C19H36N2OS.C17H34N2OS.C15H30N2OS/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(20)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20)19-17(18)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14(18)17-15(16)19/h2-17H2,1H3,(H3,20,21,22,23);9-10H,2-8,11-17H2,1H3,(H3,20,21,22,23);2-15H2,1H3,(H3,18,19,20,21);2-13H2,1H3,(H3,16,17,18,19)/b;10-9+;;.
What are the key properties of N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide?
N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide has a molecular weight of 1284.19 g/mol, XLogP of 19.87, 57 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide is sourced from PubChem (CID 5474175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).