butyl N-(sulfanylidenemethylidene)carbamodithioate

C6H9NS3 — CID 119098342

IUPACbutyl N-(sulfanylidenemethylidene)carbamodithioate
SMILESCCCCSC(=S)N=C=S
InChIInChI=1S/C6H9NS3/c1-2-3-4-10-6(9)7-5-8/h2-4H2,1H3
InChIKeyLYEDTMCXFGKAIK-UHFFFAOYSA-N
MW191.35 g/mol
LogP2.91
Rot. Bonds3

About butyl N-(sulfanylidenemethylidene)carbamodithioate

butyl N-(sulfanylidenemethylidene)carbamodithioate (PubChem CID 119098342) has the molecular formula C6H9NS3 and a molecular weight of 191.35 g/mol. Its IUPAC name is butyl N-(sulfanylidenemethylidene)carbamodithioate.

Molecular Properties

Compound Namebutyl N-(sulfanylidenemethylidene)carbamodithioate
PubChem CID119098342
Molecular FormulaC6H9NS3
Molecular Weight191.35 g/mol
Exact Mass190.99
IUPAC Namebutyl N-(sulfanylidenemethylidene)carbamodithioate
SMILESCCCCSC(=S)N=C=S
InChIInChI=1S/C6H9NS3/c1-2-3-4-10-6(9)7-5-8/h2-4H2,1H3
InChIKeyLYEDTMCXFGKAIK-UHFFFAOYSA-N
XLogP2.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 159121999
CID 159121999
1-isothiocyanatopentane;λ2-stannane
CID 173286662
1-isothiocyanatotetracosane
CID 175827875
pentyl ethanedithioate
CID 157162445
2,3-bis(butylsulfanyl)buta-1,3-diene
CID 87361196
sodium;hydride;1-isothiocyanatododecane
CID 173360383
2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
CID 58338919
nonanoyl isothiocyanate
CID 19774855
butyl N-butylcarbamodithioate;tungsten
CID 174676976
heptyl carbamodithioate
CID 3738854
methyl butylsulfanylformate
CID 18471928
1-prop-1-en-2-ylsulfanylbutane
CID 88558402

Frequently Asked Questions

What is the IUPAC name of butyl N-(sulfanylidenemethylidene)carbamodithioate?
The IUPAC name of butyl N-(sulfanylidenemethylidene)carbamodithioate (CID 119098342) is butyl N-(sulfanylidenemethylidene)carbamodithioate.
What is the SMILES notation for butyl N-(sulfanylidenemethylidene)carbamodithioate?
The canonical SMILES for butyl N-(sulfanylidenemethylidene)carbamodithioate is CCCCSC(=S)N=C=S.
What is the InChIKey of butyl N-(sulfanylidenemethylidene)carbamodithioate?
The InChIKey is LYEDTMCXFGKAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS3/c1-2-3-4-10-6(9)7-5-8/h2-4H2,1H3.
What are the key properties of butyl N-(sulfanylidenemethylidene)carbamodithioate?
butyl N-(sulfanylidenemethylidene)carbamodithioate has a molecular weight of 191.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(sulfanylidenemethylidene)carbamodithioate is sourced from PubChem (CID 119098342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).