dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium

C11H18N3S+ — CID 4745810

IUPACdimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
SMILESC[NH+](C)CCNC(=S)Nc1ccccc1
InChIInChI=1S/C11H17N3S/c1-14(2)9-8-12-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,12,13,15)/p+1
InChIKeyUTPHDUQSIDZRRH-UHFFFAOYSA-O
MW224.35 g/mol
LogP0.12
Rot. Bonds4

About dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium

dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium (PubChem CID 4745810) has the molecular formula C11H18N3S+ and a molecular weight of 224.35 g/mol. Its IUPAC name is dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
PubChem CID4745810
Molecular FormulaC11H18N3S+
Molecular Weight224.35 g/mol
Exact Mass224.12
IUPAC Namedimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
SMILESC[NH+](C)CCNC(=S)Nc1ccccc1
InChIInChI=1S/C11H17N3S/c1-14(2)9-8-12-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,12,13,15)/p+1
InChIKeyUTPHDUQSIDZRRH-UHFFFAOYSA-O
XLogP0.12
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
2-(anilinocarbamothioylamino)ethyl-dimethylazanium
CID 8657059
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 9238524
dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
CID 8660470
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium
CID 8668755

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium?
The IUPAC name of dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium (CID 4745810) is dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium.
What is the SMILES notation for dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium?
The canonical SMILES for dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium is C[NH+](C)CCNC(=S)Nc1ccccc1.
What is the InChIKey of dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium?
The InChIKey is UTPHDUQSIDZRRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3S/c1-14(2)9-8-12-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,12,13,15)/p+1.
What are the key properties of dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium?
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium has a molecular weight of 224.35 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium is sourced from PubChem (CID 4745810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).