2-methylpropyl N-aminocarbamodithioate

C5H12N2S2 — CID 55280604

IUPAC2-methylpropyl N-aminocarbamodithioate
SMILESCC(C)CSC(=S)NN
InChIInChI=1S/C5H12N2S2/c1-4(2)3-9-5(8)7-6/h4H,3,6H2,1-2H3,(H,7,8)
InChIKeyQDJFYYIKSSKDCW-UHFFFAOYSA-N
MW164.30 g/mol
LogP1.12
Rot. Bonds2

About 2-methylpropyl N-aminocarbamodithioate

2-methylpropyl N-aminocarbamodithioate (PubChem CID 55280604) has the molecular formula C5H12N2S2 and a molecular weight of 164.30 g/mol. Its IUPAC name is 2-methylpropyl N-aminocarbamodithioate.

Molecular Properties

Compound Name2-methylpropyl N-aminocarbamodithioate
PubChem CID55280604
Molecular FormulaC5H12N2S2
Molecular Weight164.30 g/mol
Exact Mass164.04
IUPAC Name2-methylpropyl N-aminocarbamodithioate
SMILESCC(C)CSC(=S)NN
InChIInChI=1S/C5H12N2S2/c1-4(2)3-9-5(8)7-6/h4H,3,6H2,1-2H3,(H,7,8)
InChIKeyQDJFYYIKSSKDCW-UHFFFAOYSA-N
XLogP1.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 2-methylpropyl N-aminocarbamodithioate?
The IUPAC name of 2-methylpropyl N-aminocarbamodithioate (CID 55280604) is 2-methylpropyl N-aminocarbamodithioate.
What is the SMILES notation for 2-methylpropyl N-aminocarbamodithioate?
The canonical SMILES for 2-methylpropyl N-aminocarbamodithioate is CC(C)CSC(=S)NN.
What is the InChIKey of 2-methylpropyl N-aminocarbamodithioate?
The InChIKey is QDJFYYIKSSKDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S2/c1-4(2)3-9-5(8)7-6/h4H,3,6H2,1-2H3,(H,7,8).
What are the key properties of 2-methylpropyl N-aminocarbamodithioate?
2-methylpropyl N-aminocarbamodithioate has a molecular weight of 164.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-aminocarbamodithioate is sourced from PubChem (CID 55280604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).