[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium

C9H11Cl2N2S+ — CID 137163213

IUPAC[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C([NH3+])=S
InChIInChI=1S/C9H10Cl2N2S/c1-13(9(12)14)5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H2,12,14)/p+1
InChIKeyWZIRYBOHKPKKKK-UHFFFAOYSA-O
MW250.17 g/mol
LogP1.95
Rot. Bonds2

About [(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium

[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium (PubChem CID 137163213) has the molecular formula C9H11Cl2N2S+ and a molecular weight of 250.17 g/mol. Its IUPAC name is [(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium.

Molecular Properties

Compound Name[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium
PubChem CID137163213
Molecular FormulaC9H11Cl2N2S+
Molecular Weight250.17 g/mol
Exact Mass249.00
IUPAC Name[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C([NH3+])=S
InChIInChI=1S/C9H10Cl2N2S/c1-13(9(12)14)5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H2,12,14)/p+1
InChIKeyWZIRYBOHKPKKKK-UHFFFAOYSA-O
XLogP1.95
TPSA30.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3,4-dichlorophenyl)methyl]-N'-methyloxamide
CID 115192019
2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium
CID 8788124
3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide
CID 29009744
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 43167904
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
5-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylfuran-2-carboxamide
CID 103601901
3-amino-N-[(3,4-dichlorophenyl)methyl]-N,2,2,3-tetramethylbutanamide
CID 65269415
1-[(3,4-dichlorophenyl)methyl-(2-hydroxypropyl)amino]propan-2-ol
CID 2846001
(2R)-1-[(3,4-dichlorophenyl)methyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 783240
N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylbenzamide
CID 112792499
N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylpentanamide
CID 112792521
(2R)-2-amino-N-[(3,4-dichlorophenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929088

Frequently Asked Questions

What is the IUPAC name of [(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium?
The IUPAC name of [(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium (CID 137163213) is [(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium.
What is the SMILES notation for [(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium?
The canonical SMILES for [(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium is CN(Cc1ccc(Cl)c(Cl)c1)C([NH3+])=S.
What is the InChIKey of [(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium?
The InChIKey is WZIRYBOHKPKKKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10Cl2N2S/c1-13(9(12)14)5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H2,12,14)/p+1.
What are the key properties of [(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium?
[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium has a molecular weight of 250.17 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium is sourced from PubChem (CID 137163213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).