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

C11H17ClN3S+ — CID 6945123

IUPAC2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN3S/c1-15(2)8-7-13-11(16)14-10-5-3-9(12)4-6-10/h3-6H,7-8H2,1-2H3,(H2,13,14,16)/p+1
InChIKeyISHLWAHSRCMRBP-UHFFFAOYSA-O
MW258.80 g/mol
LogP0.77
Rot. Bonds4

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

2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium (PubChem CID 6945123) has the molecular formula C11H17ClN3S+ and a molecular weight of 258.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
PubChem CID6945123
Molecular FormulaC11H17ClN3S+
Molecular Weight258.80 g/mol
Exact Mass258.08
IUPAC Name2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN3S/c1-15(2)8-7-13-11(16)14-10-5-3-9(12)4-6-10/h3-6H,7-8H2,1-2H3,(H2,13,14,16)/p+1
InChIKeyISHLWAHSRCMRBP-UHFFFAOYSA-O
XLogP0.77
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.80
LogP ≤ 50.77
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

dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130
1-(aminomethyl)-3-(4-chlorophenyl)thiourea
CID 57365425
1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672550
dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
CID 8660470
2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8624815
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 134101285

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium (CID 6945123) is 2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium is C[NH+](C)CCNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is ISHLWAHSRCMRBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16ClN3S/c1-15(2)8-7-13-11(16)14-10-5-3-9(12)4-6-10/h3-6H,7-8H2,1-2H3,(H2,13,14,16)/p+1.
What are the key properties of 2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium?
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 258.80 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 6945123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).