[[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea

C15H25N4OS+ — CID 76833718

IUPAC[[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea
SMILESCCCCC(CC)CO[n+]1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C15H24N4OS/c1-3-5-6-13(4-2)12-20-19-9-7-14(8-10-19)11-17-18-15(16)21/h7-11,13H,3-6,12H2,1-2H3,(H2,16,21)/p+1
InChIKeyFMWQKLLPTLDVRL-UHFFFAOYSA-O
MW309.46 g/mol
LogP1.79
Rot. Bonds9

About [[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea

[[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea (PubChem CID 76833718) has the molecular formula C15H25N4OS+ and a molecular weight of 309.46 g/mol. Its IUPAC name is [[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea
PubChem CID76833718
Molecular FormulaC15H25N4OS+
Molecular Weight309.46 g/mol
Exact Mass309.17
IUPAC Name[[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea
SMILESCCCCC(CC)CO[n+]1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C15H24N4OS/c1-3-5-6-13(4-2)12-20-19-9-7-14(8-10-19)11-17-18-15(16)21/h7-11,13H,3-6,12H2,1-2H3,(H2,16,21)/p+1
InChIKeyFMWQKLLPTLDVRL-UHFFFAOYSA-O
XLogP1.79
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(4-butan-2-ylphenyl)methylideneamino]thiourea
CID 85334909
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea
CID 168534598
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420

Frequently Asked Questions

What is the IUPAC name of [[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea?
The IUPAC name of [[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea (CID 76833718) is [[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea?
The canonical SMILES for [[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea is CCCCC(CC)CO[n+]1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of [[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea?
The InChIKey is FMWQKLLPTLDVRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N4OS/c1-3-5-6-13(4-2)12-20-19-9-7-14(8-10-19)11-17-18-15(16)21/h7-11,13H,3-6,12H2,1-2H3,(H2,16,21)/p+1.
What are the key properties of [[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea?
[[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea has a molecular weight of 309.46 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 76833718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).