(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium

C11H16N3O2S+ — CID 3542081

IUPAC(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
SMILESCNC(=S)N[NH+]=Cc1cccc(OC)c1OC
InChIInChI=1S/C11H15N3O2S/c1-12-11(17)14-13-7-8-5-4-6-9(15-2)10(8)16-3/h4-7H,1-3H3,(H2,12,14,17)/p+1
InChIKeyQAABYMNKRKXORU-UHFFFAOYSA-O
MW254.34 g/mol
LogP-0.79
Rot. Bonds4

About (2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium

(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium (PubChem CID 3542081) has the molecular formula C11H16N3O2S+ and a molecular weight of 254.34 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
PubChem CID3542081
Molecular FormulaC11H16N3O2S+
Molecular Weight254.34 g/mol
Exact Mass254.10
IUPAC Name(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
SMILESCNC(=S)N[NH+]=Cc1cccc(OC)c1OC
InChIInChI=1S/C11H15N3O2S/c1-12-11(17)14-13-7-8-5-4-6-9(15-2)10(8)16-3/h4-7H,1-3H3,(H2,12,14,17)/p+1
InChIKeyQAABYMNKRKXORU-UHFFFAOYSA-O
XLogP-0.79
TPSA56.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 5-0.79
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

(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium
CID 3463502
[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679852
[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679862
[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3668746
1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508409
(E)-3-(2,3-dimethoxyphenyl)prop-2-en-1-ol
CID 67913122
1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea
CID 7944938
2-(2-formyl-6-methoxyphenoxy)-N-methylacetamide
CID 43471368
(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium
CID 5211816
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175791

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium?
The IUPAC name of (2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium (CID 3542081) is (2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium.
What is the SMILES notation for (2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium?
The canonical SMILES for (2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium is CNC(=S)N[NH+]=Cc1cccc(OC)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium?
The InChIKey is QAABYMNKRKXORU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N3O2S/c1-12-11(17)14-13-7-8-5-4-6-9(15-2)10(8)16-3/h4-7H,1-3H3,(H2,12,14,17)/p+1.
What are the key properties of (2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium?
(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium has a molecular weight of 254.34 g/mol, XLogP of -0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium is sourced from PubChem (CID 3542081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).