methyl N-(butan-2-ylideneamino)carbamodithioate

C6H12N2S2 — CID 3501146

IUPACmethyl N-(butan-2-ylideneamino)carbamodithioate
SMILESCCC(C)=NNC(=S)SC
InChIInChI=1S/C6H12N2S2/c1-4-5(2)7-8-6(9)10-3/h4H2,1-3H3,(H,8,9)
InChIKeyHYBAPKPVFAKCOO-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.01
Rot. Bonds2

About methyl N-(butan-2-ylideneamino)carbamodithioate

methyl N-(butan-2-ylideneamino)carbamodithioate (PubChem CID 3501146) has the molecular formula C6H12N2S2 and a molecular weight of 176.31 g/mol. Its IUPAC name is methyl N-(butan-2-ylideneamino)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(butan-2-ylideneamino)carbamodithioate
PubChem CID3501146
Molecular FormulaC6H12N2S2
Molecular Weight176.31 g/mol
Exact Mass176.04
IUPAC Namemethyl N-(butan-2-ylideneamino)carbamodithioate
SMILESCCC(C)=NNC(=S)SC
InChIInChI=1S/C6H12N2S2/c1-4-5(2)7-8-6(9)10-3/h4H2,1-3H3,(H,8,9)
InChIKeyHYBAPKPVFAKCOO-UHFFFAOYSA-N
XLogP2.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(butan-2-ylideneamino)carbamodithioate?
The IUPAC name of methyl N-(butan-2-ylideneamino)carbamodithioate (CID 3501146) is methyl N-(butan-2-ylideneamino)carbamodithioate.
What is the SMILES notation for methyl N-(butan-2-ylideneamino)carbamodithioate?
The canonical SMILES for methyl N-(butan-2-ylideneamino)carbamodithioate is CCC(C)=NNC(=S)SC.
What is the InChIKey of methyl N-(butan-2-ylideneamino)carbamodithioate?
The InChIKey is HYBAPKPVFAKCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S2/c1-4-5(2)7-8-6(9)10-3/h4H2,1-3H3,(H,8,9).
What are the key properties of methyl N-(butan-2-ylideneamino)carbamodithioate?
methyl N-(butan-2-ylideneamino)carbamodithioate has a molecular weight of 176.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(butan-2-ylideneamino)carbamodithioate is sourced from PubChem (CID 3501146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).