methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate

C13H16Cl2N2S2 — CID 159144834

IUPACmethane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate
SMILESC.CSC(=S)NCCc1c[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C12H12Cl2N2S2.CH4/c1-18-12(17)15-3-2-7-6-16-10-5-8(13)4-9(14)11(7)10;/h4-6,16H,2-3H2,1H3,(H,15,17);1H4
InChIKeyKINYGLSAOBNGOT-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.89
Rot. Bonds3

About methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate

methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate (PubChem CID 159144834) has the molecular formula C13H16Cl2N2S2 and a molecular weight of 335.33 g/mol. Its IUPAC name is methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate.

Molecular Properties

Compound Namemethane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate
PubChem CID159144834
Molecular FormulaC13H16Cl2N2S2
Molecular Weight335.33 g/mol
Exact Mass334.01
IUPAC Namemethane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate
SMILESC.CSC(=S)NCCc1c[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C12H12Cl2N2S2.CH4/c1-18-12(17)15-3-2-7-6-16-10-5-8(13)4-9(14)11(7)10;/h4-6,16H,2-3H2,1H3,(H,15,17);1H4
InChIKeyKINYGLSAOBNGOT-UHFFFAOYSA-N
XLogP4.89
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6-dichloro-1H-indol-3-yl)ethylurea
CID 66749376
2-(4,6-dichloro-1H-indol-3-yl)ethanol
CID 21099158
1-[2-(2,4-dichlorophenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108989626
methyl N-[2-(methylsulfanylcarbothioylamino)ethyl]carbamodithioate
CID 2754715
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 17272253
2-chloro-N-[2-(6-chloro-1H-indol-3-yl)ethyl]-6-fluorobenzamide
CID 113083839
1-(4,6-dichloro-1H-indol-3-yl)-3,3-dimethylbutan-1-one
CID 103427821
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
N-[2-(2,4-dichlorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 113209285
1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 702579
2-(4-chloro-6-methyl-1H-indol-3-yl)acetonitrile
CID 142964146
N-[2-(6-chloro-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113083858

Frequently Asked Questions

What is the IUPAC name of methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate?
The IUPAC name of methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate (CID 159144834) is methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate.
What is the SMILES notation for methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate?
The canonical SMILES for methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate is C.CSC(=S)NCCc1c[nH]c2cc(Cl)cc(Cl)c12.
What is the InChIKey of methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate?
The InChIKey is KINYGLSAOBNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2S2.CH4/c1-18-12(17)15-3-2-7-6-16-10-5-8(13)4-9(14)11(7)10;/h4-6,16H,2-3H2,1H3,(H,15,17);1H4.
What are the key properties of methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate?
methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate has a molecular weight of 335.33 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl N-[2-(4,6-dichloro-1H-indol-3-yl)ethyl]carbamodithioate is sourced from PubChem (CID 159144834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).