(3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium

C18H30N3O2S+ — CID 4580803

IUPAC(3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
SMILESCCCCCCOc1ccc(C=[NH+]NC(=S)NCC)cc1OCC
InChIInChI=1S/C18H29N3O2S/c1-4-7-8-9-12-23-16-11-10-15(13-17(16)22-6-3)14-20-21-18(24)19-5-2/h10-11,13-14H,4-9,12H2,1-3H3,(H2,19,21,24)/p+1
InChIKeyVCZHPDKGKRCTIK-UHFFFAOYSA-O
MW352.52 g/mol
LogP1.94
Rot. Bonds11

About (3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium

(3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium (PubChem CID 4580803) has the molecular formula C18H30N3O2S+ and a molecular weight of 352.52 g/mol. Its IUPAC name is (3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
PubChem CID4580803
Molecular FormulaC18H30N3O2S+
Molecular Weight352.52 g/mol
Exact Mass352.21
IUPAC Name(3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
SMILESCCCCCCOc1ccc(C=[NH+]NC(=S)NCC)cc1OCC
InChIInChI=1S/C18H29N3O2S/c1-4-7-8-9-12-23-16-11-10-15(13-17(16)22-6-3)14-20-21-18(24)19-5-2/h10-11,13-14H,4-9,12H2,1-3H3,(H2,19,21,24)/p+1
InChIKeyVCZHPDKGKRCTIK-UHFFFAOYSA-O
XLogP1.94
TPSA56.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3463500
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4607950
1-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium
CID 3622820
[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110535880
[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3663053
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-N-methylmethanamine
CID 110339972
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]urea
CID 112538734

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The IUPAC name of (3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium (CID 4580803) is (3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium.
What is the SMILES notation for (3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The canonical SMILES for (3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium is CCCCCCOc1ccc(C=[NH+]NC(=S)NCC)cc1OCC.
What is the InChIKey of (3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The InChIKey is VCZHPDKGKRCTIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N3O2S/c1-4-7-8-9-12-23-16-11-10-15(13-17(16)22-6-3)14-20-21-18(24)19-5-2/h10-11,13-14H,4-9,12H2,1-3H3,(H2,19,21,24)/p+1.
What are the key properties of (3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
(3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium has a molecular weight of 352.52 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium is sourced from PubChem (CID 4580803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).