(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium

C12H18N3O2S+ — CID 3463500

IUPAC(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
SMILESCCOc1cc(C=[NH+]NC(=S)NC)ccc1OC
InChIInChI=1S/C12H17N3O2S/c1-4-17-11-7-9(5-6-10(11)16-3)8-14-15-12(18)13-2/h5-8H,4H2,1-3H3,(H2,13,15,18)/p+1
InChIKeyPTRGYLFFCCSGGJ-UHFFFAOYSA-O
MW268.36 g/mol
LogP-0.40
Rot. Bonds5

About (3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium

(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium (PubChem CID 3463500) has the molecular formula C12H18N3O2S+ and a molecular weight of 268.36 g/mol. Its IUPAC name is (3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
PubChem CID3463500
Molecular FormulaC12H18N3O2S+
Molecular Weight268.36 g/mol
Exact Mass268.11
IUPAC Name(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
SMILESCCOc1cc(C=[NH+]NC(=S)NC)ccc1OC
InChIInChI=1S/C12H17N3O2S/c1-4-17-11-7-9(5-6-10(11)16-3)8-14-15-12(18)13-2/h5-8H,4H2,1-3H3,(H2,13,15,18)/p+1
InChIKeyPTRGYLFFCCSGGJ-UHFFFAOYSA-O
XLogP-0.40
TPSA56.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 4580803
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
4-ethenyl-2-ethoxy-1-methoxybenzene
CID 11665489
[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3663053
(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium
CID 3463502
(NZ)-N-[(3-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 6199793
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4607950
(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium
CID 3622820
(Z)-4-(3-ethoxy-4-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103092940
3-(3-ethoxy-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335593
[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 5010778
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium?
The IUPAC name of (3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium (CID 3463500) is (3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium.
What is the SMILES notation for (3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium?
The canonical SMILES for (3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium is CCOc1cc(C=[NH+]NC(=S)NC)ccc1OC.
What is the InChIKey of (3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium?
The InChIKey is PTRGYLFFCCSGGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O2S/c1-4-17-11-7-9(5-6-10(11)16-3)8-14-15-12(18)13-2/h5-8H,4H2,1-3H3,(H2,13,15,18)/p+1.
What are the key properties of (3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium?
(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium has a molecular weight of 268.36 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium is sourced from PubChem (CID 3463500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).