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

C17H23N4S+ — CID 8615902

IUPAC2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H22N4S/c1-21(2)13-12-18-17(22)20-16-10-8-15(9-11-16)19-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3,(H2,18,20,22)/p+1
InChIKeyGSZCWJOXTIAEFL-UHFFFAOYSA-O
MW315.47 g/mol
LogP1.86
Rot. Bonds6

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

2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium (PubChem CID 8615902) has the molecular formula C17H23N4S+ and a molecular weight of 315.47 g/mol. Its IUPAC name is 2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
PubChem CID8615902
Molecular FormulaC17H23N4S+
Molecular Weight315.47 g/mol
Exact Mass315.16
IUPAC Name2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H22N4S/c1-21(2)13-12-18-17(22)20-16-10-8-15(9-11-16)19-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3,(H2,18,20,22)/p+1
InChIKeyGSZCWJOXTIAEFL-UHFFFAOYSA-O
XLogP1.86
TPSA40.53 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
2-(anilinocarbamothioylamino)ethyl-dimethylazanium
CID 8657059
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 9238524
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130
dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
CID 8660470
2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium
CID 8617103
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854

Frequently Asked Questions

What is the IUPAC name of 2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium (CID 8615902) is 2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium is C[NH+](C)CCNC(=S)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is GSZCWJOXTIAEFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4S/c1-21(2)13-12-18-17(22)20-16-10-8-15(9-11-16)19-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3,(H2,18,20,22)/p+1.
What are the key properties of 2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium?
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 315.47 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 8615902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).