N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide

C16H29N3OS — CID 141055788

IUPACN-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)NCCNC(=S)N=CC
InChIInChI=1S/C16H29N3OS/c1-3-5-6-7-8-9-10-11-12-15(20)18-13-14-19-16(21)17-4-2/h3-4H,1,5-14H2,2H3,(H,18,20)(H,19,21)
InChIKeyMCHDOYPADWFJIH-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.37
Rot. Bonds12

About N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide

N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide (PubChem CID 141055788) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide.

Molecular Properties

Compound NameN-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide
PubChem CID141055788
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC NameN-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)NCCNC(=S)N=CC
InChIInChI=1S/C16H29N3OS/c1-3-5-6-7-8-9-10-11-12-15(20)18-13-14-19-16(21)17-4-2/h3-4H,1,5-14H2,2H3,(H,18,20)(H,19,21)
InChIKeyMCHDOYPADWFJIH-UHFFFAOYSA-N
XLogP3.37
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[3-(undec-10-enoylamino)propylamino]ethylamino]propyl]undec-10-enamide
CID 59864047
N-[3-[3-(undec-10-enoylamino)propoxy]propyl]undec-10-enamide
CID 151761639
N-[3-[4-[3-(undec-10-enoylamino)propoxy]butoxy]propyl]undec-10-enamide
CID 71392102
N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide
CID 137383448
2-(undec-10-enoylamino)ethyl dihydrogen phosphate
CID 10380486
dimethyl-bis[(oct-7-enoylamino)methyl]azanium
CID 102117908
3-(undec-10-enoylamino)propane-1-sulfonic acid
CID 101283812
3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
CID 160759465
N-[2-hydroxy-3-(undec-10-enoylamino)propyl]undec-10-enamide
CID 156612713
ethylideneurea;undec-10-enoic acid
CID 159342465
hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
CID 3344491
nonadec-18-enamide
CID 166991988

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide?
The IUPAC name of N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide (CID 141055788) is N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide.
What is the SMILES notation for N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide?
The canonical SMILES for N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide is C=CCCCCCCCCC(=O)NCCNC(=S)N=CC.
What is the InChIKey of N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide?
The InChIKey is MCHDOYPADWFJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-3-5-6-7-8-9-10-11-12-15(20)18-13-14-19-16(21)17-4-2/h3-4H,1,5-14H2,2H3,(H,18,20)(H,19,21).
What are the key properties of N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide?
N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide has a molecular weight of 311.50 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide is sourced from PubChem (CID 141055788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).