(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium

C12H18N3O3S+ — CID 3463502

IUPAC(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium
SMILESCNC(=S)N[NH+]=Cc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C12H17N3O3S/c1-13-12(19)15-14-7-8-5-10(17-3)11(18-4)6-9(8)16-2/h5-7H,1-4H3,(H2,13,15,19)/p+1
InChIKeyWJDWDTYDKRAPCO-UHFFFAOYSA-O
MW284.36 g/mol
LogP-0.78
Rot. Bonds5

About (methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium

(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium (PubChem CID 3463502) has the molecular formula C12H18N3O3S+ and a molecular weight of 284.36 g/mol. Its IUPAC name is (methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium.

Molecular Properties

Compound Name(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium
PubChem CID3463502
Molecular FormulaC12H18N3O3S+
Molecular Weight284.36 g/mol
Exact Mass284.11
IUPAC Name(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium
SMILESCNC(=S)N[NH+]=Cc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C12H17N3O3S/c1-13-12(19)15-14-7-8-5-10(17-3)11(18-4)6-9(8)16-2/h5-7H,1-4H3,(H2,13,15,19)/p+1
InChIKeyWJDWDTYDKRAPCO-UHFFFAOYSA-O
XLogP-0.78
TPSA65.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3542081
(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3463500
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 5211818
(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium
CID 3622820
(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium
CID 4164230
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663072
[2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4164224
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
(methylcarbamothioylamino)-[(2,3,6-trichlorophenyl)methylidene]azanium
CID 4255768
1,2,4-trimethoxy-5-prop-1-enylbenzene
CID 17903
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethanol
CID 110840063

Frequently Asked Questions

What is the IUPAC name of (methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium?
The IUPAC name of (methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium (CID 3463502) is (methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium.
What is the SMILES notation for (methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium?
The canonical SMILES for (methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium is CNC(=S)N[NH+]=Cc1cc(OC)c(OC)cc1OC.
What is the InChIKey of (methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium?
The InChIKey is WJDWDTYDKRAPCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O3S/c1-13-12(19)15-14-7-8-5-10(17-3)11(18-4)6-9(8)16-2/h5-7H,1-4H3,(H2,13,15,19)/p+1.
What are the key properties of (methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium?
(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium has a molecular weight of 284.36 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium is sourced from PubChem (CID 3463502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).