N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride

C16H29ClN2S — CID 123432382

IUPACN'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride
SMILESC=C(CC(CC)CC(=CC)CCC)SC(C)N=C(N)Cl
InChIInChI=1S/C16H29ClN2S/c1-6-9-14(7-2)11-15(8-3)10-12(4)20-13(5)19-16(17)18/h7,13,15H,4,6,8-11H2,1-3,5H3,(H2,18,19)
InChIKeyJGILKRIQZPOLBE-UHFFFAOYSA-N
MW316.94 g/mol
LogP5.69
Rot. Bonds10

About N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride

N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride (PubChem CID 123432382) has the molecular formula C16H29ClN2S and a molecular weight of 316.94 g/mol. Its IUPAC name is N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride
PubChem CID123432382
Molecular FormulaC16H29ClN2S
Molecular Weight316.94 g/mol
Exact Mass316.17
IUPAC NameN'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride
SMILESC=C(CC(CC)CC(=CC)CCC)SC(C)N=C(N)Cl
InChIInChI=1S/C16H29ClN2S/c1-6-9-14(7-2)11-15(8-3)10-12(4)20-13(5)19-16(17)18/h7,13,15H,4,6,8-11H2,1-3,5H3,(H2,18,19)
InChIKeyJGILKRIQZPOLBE-UHFFFAOYSA-N
XLogP5.69
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.94
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N'-[(2R)-3-methylidenepentan-2-yl]carbamimidoyl chloride
CID 163929653
(Z)-1-(4-ethyldec-1-en-2-ylsulfanyl)prop-1-en-2-amine
CID 166859086
3-ethyl-7-methylidenedec-5-ene
CID 91151105
4-ethyl-2,6-dimethylnon-1-ene
CID 90949298
(3Z)-4-propan-2-ylhepta-1,3-dien-2-amine
CID 129269311
(Z)-5-ethylidene-3-methyloct-2-ene
CID 143683733
(4Z)-4-ethylidenehept-1-ene
CID 12841273
9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne
CID 123736055
6-ethyl-2,3-dimethylnona-1,5-diene
CID 123632115
5-methylidene-2-methylsulfanyl-4-propan-2-yloct-1-ene
CID 130432201
N-(3-ethylidene-5-methylhexyl)methanimine
CID 90954113
4-ethylidene-2-methyloctadecane
CID 173360395

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride?
The IUPAC name of N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride (CID 123432382) is N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride.
What is the SMILES notation for N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride?
The canonical SMILES for N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride is C=C(CC(CC)CC(=CC)CCC)SC(C)N=C(N)Cl.
What is the InChIKey of N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride?
The InChIKey is JGILKRIQZPOLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN2S/c1-6-9-14(7-2)11-15(8-3)10-12(4)20-13(5)19-16(17)18/h7,13,15H,4,6,8-11H2,1-3,5H3,(H2,18,19).
What are the key properties of N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride?
N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride has a molecular weight of 316.94 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-ethyl-6-ethylidenenon-1-en-2-yl)sulfanylethyl]carbamimidoyl chloride is sourced from PubChem (CID 123432382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).