(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium

C13H20N3O3S+ — CID 3622820

IUPAC(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium
SMILESCCNC(=S)N[NH+]=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H19N3O3S/c1-5-14-13(20)16-15-8-9-6-10(17-2)12(19-4)11(7-9)18-3/h6-8H,5H2,1-4H3,(H2,14,16,20)/p+1
InChIKeyPHSYXIVLBIZQJT-UHFFFAOYSA-O
MW298.39 g/mol
LogP-0.39
Rot. Bonds6

About (ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium

(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium (PubChem CID 3622820) has the molecular formula C13H20N3O3S+ and a molecular weight of 298.39 g/mol. Its IUPAC name is (ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium.

Molecular Properties

Compound Name(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium
PubChem CID3622820
Molecular FormulaC13H20N3O3S+
Molecular Weight298.39 g/mol
Exact Mass298.12
IUPAC Name(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium
SMILESCCNC(=S)N[NH+]=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H19N3O3S/c1-5-14-13(20)16-15-8-9-6-10(17-2)12(19-4)11(7-9)18-3/h6-8H,5H2,1-4H3,(H2,14,16,20)/p+1
InChIKeyPHSYXIVLBIZQJT-UHFFFAOYSA-O
XLogP-0.39
TPSA65.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.39
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

(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 5211818
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4607950
(E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 162678578
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 135615689
[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 5010778
(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3463500
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium
CID 5211816
(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium
CID 3463502
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 135715669
1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea
CID 162370822
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853

Frequently Asked Questions

What is the IUPAC name of (ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium?
The IUPAC name of (ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium (CID 3622820) is (ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium.
What is the SMILES notation for (ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium?
The canonical SMILES for (ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium is CCNC(=S)N[NH+]=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium?
The InChIKey is PHSYXIVLBIZQJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O3S/c1-5-14-13(20)16-15-8-9-6-10(17-2)12(19-4)11(7-9)18-3/h6-8H,5H2,1-4H3,(H2,14,16,20)/p+1.
What are the key properties of (ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium?
(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium has a molecular weight of 298.39 g/mol, XLogP of -0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium is sourced from PubChem (CID 3622820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).