2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium

C13H20Cl2N3S+ — CID 8788124

IUPAC2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=S)NCC[NH+](C)C
InChIInChI=1S/C13H19Cl2N3S/c1-17(2)7-6-16-13(19)18(3)9-10-4-5-11(14)12(15)8-10/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)/p+1
InChIKeyDPVOLNMYTGKWDP-UHFFFAOYSA-O
MW321.30 g/mol
LogP1.44
Rot. Bonds5

About 2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium

2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium (PubChem CID 8788124) has the molecular formula C13H20Cl2N3S+ and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium
PubChem CID8788124
Molecular FormulaC13H20Cl2N3S+
Molecular Weight321.30 g/mol
Exact Mass320.07
IUPAC Name2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=S)NCC[NH+](C)C
InChIInChI=1S/C13H19Cl2N3S/c1-17(2)7-6-16-13(19)18(3)9-10-4-5-11(14)12(15)8-10/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)/p+1
InChIKeyDPVOLNMYTGKWDP-UHFFFAOYSA-O
XLogP1.44
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium
CID 137163213
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
CID 115570972
N'-[(3,4-dichlorophenyl)methyl]-N'-methyloxamide
CID 115192019
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 43167904
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
1-[(3,4-dichlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 9266283
1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea
CID 115570961
5-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylfuran-2-carboxamide
CID 103601901
3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide
CID 29009744
1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111306199
3-amino-N-[(3,4-dichlorophenyl)methyl]-N,4-dimethylbenzamide
CID 60938287

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium (CID 8788124) is 2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium is CN(Cc1ccc(Cl)c(Cl)c1)C(=S)NCC[NH+](C)C.
What is the InChIKey of 2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium?
The InChIKey is DPVOLNMYTGKWDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19Cl2N3S/c1-17(2)7-6-16-13(19)18(3)9-10-4-5-11(14)12(15)8-10/h4-5,8H,6-7,9H2,1-3H3,(H,16,19)/p+1.
What are the key properties of 2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium?
2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium has a molecular weight of 321.30 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 8788124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).