[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium

C19H25ClN3S+ — CID 8658749

IUPAC[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCc1cccc(NC(=S)NC[C@H](c2ccccc2Cl)[NH+](C)C)c1C
InChIInChI=1S/C19H24ClN3S/c1-13-8-7-11-17(14(13)2)22-19(24)21-12-18(23(3)4)15-9-5-6-10-16(15)20/h5-11,18H,12H2,1-4H3,(H2,21,22,24)/p+1/t18-/m1/s1
InChIKeyZIPIASYOIQHJEG-GOSISDBHSA-O
MW362.95 g/mol
LogP3.13
Rot. Bonds5

About [(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium

[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium (PubChem CID 8658749) has the molecular formula C19H25ClN3S+ and a molecular weight of 362.95 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
PubChem CID8658749
Molecular FormulaC19H25ClN3S+
Molecular Weight362.95 g/mol
Exact Mass362.15
IUPAC Name[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCc1cccc(NC(=S)NC[C@H](c2ccccc2Cl)[NH+](C)C)c1C
InChIInChI=1S/C19H24ClN3S/c1-13-8-7-11-17(14(13)2)22-19(24)21-12-18(23(3)4)15-9-5-6-10-16(15)20/h5-11,18H,12H2,1-4H3,(H2,21,22,24)/p+1/t18-/m1/s1
InChIKeyZIPIASYOIQHJEG-GOSISDBHSA-O
XLogP3.13
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.95
LogP ≤ 53.13
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

[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658731
1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 4160327
1-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8658658
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
CID 4844611
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287664
[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677642
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 8656397
[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8024713

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium (CID 8658749) is [(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium is Cc1cccc(NC(=S)NC[C@H](c2ccccc2Cl)[NH+](C)C)c1C.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The InChIKey is ZIPIASYOIQHJEG-GOSISDBHSA-O. The full InChI is InChI=1S/C19H24ClN3S/c1-13-8-7-11-17(14(13)2)22-19(24)21-12-18(23(3)4)15-9-5-6-10-16(15)20/h5-11,18H,12H2,1-4H3,(H2,21,22,24)/p+1/t18-/m1/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium has a molecular weight of 362.95 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 8658749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).