2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium

C13H22N3OS+ — CID 7470108

IUPAC2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
SMILESCCOc1ccc(NC(=S)NCC[NH+](C)C)cc1
InChIInChI=1S/C13H21N3OS/c1-4-17-12-7-5-11(6-8-12)15-13(18)14-9-10-16(2)3/h5-8H,4,9-10H2,1-3H3,(H2,14,15,18)/p+1
InChIKeyCDWXJXQFQFTMJR-UHFFFAOYSA-O
MW268.41 g/mol
LogP0.52
Rot. Bonds6

About 2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium

2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium (PubChem CID 7470108) has the molecular formula C13H22N3OS+ and a molecular weight of 268.41 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
PubChem CID7470108
Molecular FormulaC13H22N3OS+
Molecular Weight268.41 g/mol
Exact Mass268.15
IUPAC Name2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
SMILESCCOc1ccc(NC(=S)NCC[NH+](C)C)cc1
InChIInChI=1S/C13H21N3OS/c1-4-17-12-7-5-11(6-8-12)15-13(18)14-9-10-16(2)3/h5-8H,4,9-10H2,1-3H3,(H2,14,15,18)/p+1
InChIKeyCDWXJXQFQFTMJR-UHFFFAOYSA-O
XLogP0.52
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
CID 87125510
CID 87125510
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
CID 8660470

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium (CID 7470108) is 2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium is CCOc1ccc(NC(=S)NCC[NH+](C)C)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is CDWXJXQFQFTMJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N3OS/c1-4-17-12-7-5-11(6-8-12)15-13(18)14-9-10-16(2)3/h5-8H,4,9-10H2,1-3H3,(H2,14,15,18)/p+1.
What are the key properties of 2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium?
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 268.41 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 7470108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).