ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate

C12H23NOS2 — CID 44550747

IUPACethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate
SMILESCCCCN(C(=O)C(C)CC)C(=S)SCC
InChIInChI=1S/C12H23NOS2/c1-5-8-9-13(12(15)16-7-3)11(14)10(4)6-2/h10H,5-9H2,1-4H3
InChIKeyKUEISLIGBSSXDX-UHFFFAOYSA-N
MW261.46 g/mol
LogP3.70
Rot. Bonds6

About ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate

ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate (PubChem CID 44550747) has the molecular formula C12H23NOS2 and a molecular weight of 261.46 g/mol. Its IUPAC name is ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate
PubChem CID44550747
Molecular FormulaC12H23NOS2
Molecular Weight261.46 g/mol
Exact Mass261.12
IUPAC Nameethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate
SMILESCCCCN(C(=O)C(C)CC)C(=S)SCC
InChIInChI=1S/C12H23NOS2/c1-5-8-9-13(12(15)16-7-3)11(14)10(4)6-2/h10H,5-9H2,1-4H3
InChIKeyKUEISLIGBSSXDX-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.46
LogP ≤ 53.70
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

2-Thiazolidinethione, 4-(1-methylethyl)-3-(1-oxobutyl)-, (4S)-
CID 11701400
Isoamylrhodanin
CID 12220060
ethyl N-ethyl-N-(2-propylpentanoyl)carbamodithioate
CID 44550748
1-[(5S)-5-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
CID 135040062
[1-[Butyl(methyl)amino]-1-oxopropan-2-yl] ethanedithioate
CID 20760688
3-Methyl-1-(1-methylidene-1,4-thiazinan-4-yl)butan-1-one
CID 22980207
3-Methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
CID 59315680
3,3-Dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
CID 59315711
4-Methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
CID 86066328
S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate
CID 88744647
N,2-dimethyl-N-(2-methylsulfanylethyl)propanamide
CID 88917610
N-methyl-N-(2-methylsulfanylethyl)butanamide
CID 112697979

Frequently Asked Questions

What is the IUPAC name of ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate?
The IUPAC name of ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate (CID 44550747) is ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate.
What is the SMILES notation for ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate?
The canonical SMILES for ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate is CCCCN(C(=O)C(C)CC)C(=S)SCC.
What is the InChIKey of ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate?
The InChIKey is KUEISLIGBSSXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS2/c1-5-8-9-13(12(15)16-7-3)11(14)10(4)6-2/h10H,5-9H2,1-4H3.
What are the key properties of ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate?
ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate has a molecular weight of 261.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butyl-N-(2-methylbutanoyl)carbamodithioate is sourced from PubChem (CID 44550747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).