1-benzothiophen-3-yl N,N-dimethylcarbamodithioate

C11H11NS3 — CID 86082755

IUPAC1-benzothiophen-3-yl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1csc2ccccc12
InChIInChI=1S/C11H11NS3/c1-12(2)11(13)15-10-7-14-9-6-4-3-5-8(9)10/h3-7H,1-2H3
InChIKeyKDGNXHZFAQEGPT-UHFFFAOYSA-N
MW253.42 g/mol
LogP3.84
Rot. Bonds1

About 1-benzothiophen-3-yl N,N-dimethylcarbamodithioate

1-benzothiophen-3-yl N,N-dimethylcarbamodithioate (PubChem CID 86082755) has the molecular formula C11H11NS3 and a molecular weight of 253.42 g/mol. Its IUPAC name is 1-benzothiophen-3-yl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name1-benzothiophen-3-yl N,N-dimethylcarbamodithioate
PubChem CID86082755
Molecular FormulaC11H11NS3
Molecular Weight253.42 g/mol
Exact Mass253.01
IUPAC Name1-benzothiophen-3-yl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1csc2ccccc12
InChIInChI=1S/C11H11NS3/c1-12(2)11(13)15-10-7-14-9-6-4-3-5-8(9)10/h3-7H,1-2H3
InChIKeyKDGNXHZFAQEGPT-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl N,N-dimethylcarbamodithioate
CID 11063386
N-[1-benzothiophen-3-yl(dimethylamino)phosphanyl]-N-methylmethanamine
CID 11680403
1-(1-benzothiophen-3-yl)-N,N-dimethylethanamine
CID 116914688
2-[1-benzothiophen-3-yl(methyl)amino]-3-methylbutan-1-ol
CID 115137486
2-(1-benzothiophen-3-ylsulfanyl)-2-methylpropan-1-amine
CID 116853574
3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 116853067
5-(1-benzothiophen-3-yl)pentan-2-ol
CID 64516739
3-methyl-1-benzothiophene;zinc
CID 70563074
4-[2-(1-benzothiophen-3-ylsulfanyl)phenyl]butyl-methylcarbamic acid
CID 143415320
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
(1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate
CID 126551607

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl N,N-dimethylcarbamodithioate?
The IUPAC name of 1-benzothiophen-3-yl N,N-dimethylcarbamodithioate (CID 86082755) is 1-benzothiophen-3-yl N,N-dimethylcarbamodithioate.
What is the SMILES notation for 1-benzothiophen-3-yl N,N-dimethylcarbamodithioate?
The canonical SMILES for 1-benzothiophen-3-yl N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl N,N-dimethylcarbamodithioate?
The InChIKey is KDGNXHZFAQEGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS3/c1-12(2)11(13)15-10-7-14-9-6-4-3-5-8(9)10/h3-7H,1-2H3.
What are the key properties of 1-benzothiophen-3-yl N,N-dimethylcarbamodithioate?
1-benzothiophen-3-yl N,N-dimethylcarbamodithioate has a molecular weight of 253.42 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 86082755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).