dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium

C14H24N3O3S+ — CID 8620475

IUPACdimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium
SMILESCOc1cc(NC(=S)NCC[NH+](C)C)cc(OC)c1OC
InChIInChI=1S/C14H23N3O3S/c1-17(2)7-6-15-14(21)16-10-8-11(18-3)13(20-5)12(9-10)19-4/h8-9H,6-7H2,1-5H3,(H2,15,16,21)/p+1
InChIKeyVNZGGZLIDUJKRZ-UHFFFAOYSA-O
MW314.43 g/mol
LogP0.14
Rot. Bonds7

About dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium

dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium (PubChem CID 8620475) has the molecular formula C14H24N3O3S+ and a molecular weight of 314.43 g/mol. Its IUPAC name is dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium
PubChem CID8620475
Molecular FormulaC14H24N3O3S+
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Namedimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium
SMILESCOc1cc(NC(=S)NCC[NH+](C)C)cc(OC)c1OC
InChIInChI=1S/C14H23N3O3S/c1-17(2)7-6-15-14(21)16-10-8-11(18-3)13(20-5)12(9-10)19-4/h8-9H,6-7H2,1-5H3,(H2,15,16,21)/p+1
InChIKeyVNZGGZLIDUJKRZ-UHFFFAOYSA-O
XLogP0.14
TPSA56.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17272370
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium
CID 8617163
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 42625366
1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2210976
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
1-(3,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19678008

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium (CID 8620475) is dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium is COc1cc(NC(=S)NCC[NH+](C)C)cc(OC)c1OC.
What is the InChIKey of dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium?
The InChIKey is VNZGGZLIDUJKRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N3O3S/c1-17(2)7-6-15-14(21)16-10-8-11(18-3)13(20-5)12(9-10)19-4/h8-9H,6-7H2,1-5H3,(H2,15,16,21)/p+1.
What are the key properties of dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium?
dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium has a molecular weight of 314.43 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium is sourced from PubChem (CID 8620475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).