methyl(2-methylprop-2-enyl)carbamodithioic acid

C6H11NS2 — CID 166537549

IUPACmethyl(2-methylprop-2-enyl)carbamodithioic acid
SMILESC=C(C)CN(C)C(=S)S
InChIInChI=1S/C6H11NS2/c1-5(2)4-7(3)6(8)9/h1,4H2,2-3H3,(H,8,9)
InChIKeySQGBLJSFVRREAA-UHFFFAOYSA-N
MW161.29 g/mol
LogP1.71
Rot. Bonds2

About methyl(2-methylprop-2-enyl)carbamodithioic acid

methyl(2-methylprop-2-enyl)carbamodithioic acid (PubChem CID 166537549) has the molecular formula C6H11NS2 and a molecular weight of 161.29 g/mol. Its IUPAC name is methyl(2-methylprop-2-enyl)carbamodithioic acid.

Molecular Properties

Compound Namemethyl(2-methylprop-2-enyl)carbamodithioic acid
PubChem CID166537549
Molecular FormulaC6H11NS2
Molecular Weight161.29 g/mol
Exact Mass161.03
IUPAC Namemethyl(2-methylprop-2-enyl)carbamodithioic acid
SMILESC=C(C)CN(C)C(=S)S
InChIInChI=1S/C6H11NS2/c1-5(2)4-7(3)6(8)9/h1,4H2,2-3H3,(H,8,9)
InChIKeySQGBLJSFVRREAA-UHFFFAOYSA-N
XLogP1.71
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl(2-methylprop-2-enyl)carbamodithioic acid?
The IUPAC name of methyl(2-methylprop-2-enyl)carbamodithioic acid (CID 166537549) is methyl(2-methylprop-2-enyl)carbamodithioic acid.
What is the SMILES notation for methyl(2-methylprop-2-enyl)carbamodithioic acid?
The canonical SMILES for methyl(2-methylprop-2-enyl)carbamodithioic acid is C=C(C)CN(C)C(=S)S.
What is the InChIKey of methyl(2-methylprop-2-enyl)carbamodithioic acid?
The InChIKey is SQGBLJSFVRREAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS2/c1-5(2)4-7(3)6(8)9/h1,4H2,2-3H3,(H,8,9).
What are the key properties of methyl(2-methylprop-2-enyl)carbamodithioic acid?
methyl(2-methylprop-2-enyl)carbamodithioic acid has a molecular weight of 161.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(2-methylprop-2-enyl)carbamodithioic acid is sourced from PubChem (CID 166537549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).