propan-2-amine;propan-2-ylcarbamodithioic acid

C7H18N2S2 — CID 5355267

IUPACpropan-2-amine;propan-2-ylcarbamodithioic acid
SMILESCC(C)N.CC(C)NC(=S)S
InChIInChI=1S/C4H9NS2.C3H9N/c1-3(2)5-4(6)7;1-3(2)4/h3H,1-2H3,(H2,5,6,7);3H,4H2,1-2H3
InChIKeyODQARBNNGUIGNI-UHFFFAOYSA-N
MW194.37 g/mol
LogP1.55
Rot. Bonds1

About propan-2-amine;propan-2-ylcarbamodithioic acid

propan-2-amine;propan-2-ylcarbamodithioic acid (PubChem CID 5355267) has the molecular formula C7H18N2S2 and a molecular weight of 194.37 g/mol. Its IUPAC name is propan-2-amine;propan-2-ylcarbamodithioic acid.

Molecular Properties

Compound Namepropan-2-amine;propan-2-ylcarbamodithioic acid
PubChem CID5355267
Molecular FormulaC7H18N2S2
Molecular Weight194.37 g/mol
Exact Mass194.09
IUPAC Namepropan-2-amine;propan-2-ylcarbamodithioic acid
SMILESCC(C)N.CC(C)NC(=S)S
InChIInChI=1S/C4H9NS2.C3H9N/c1-3(2)5-4(6)7;1-3(2)4/h3H,1-2H3,(H2,5,6,7);3H,4H2,1-2H3
InChIKeyODQARBNNGUIGNI-UHFFFAOYSA-N
XLogP1.55
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 propan-2-amine;propan-2-ylcarbamodithioic acid?
The IUPAC name of propan-2-amine;propan-2-ylcarbamodithioic acid (CID 5355267) is propan-2-amine;propan-2-ylcarbamodithioic acid.
What is the SMILES notation for propan-2-amine;propan-2-ylcarbamodithioic acid?
The canonical SMILES for propan-2-amine;propan-2-ylcarbamodithioic acid is CC(C)N.CC(C)NC(=S)S.
What is the InChIKey of propan-2-amine;propan-2-ylcarbamodithioic acid?
The InChIKey is ODQARBNNGUIGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2.C3H9N/c1-3(2)5-4(6)7;1-3(2)4/h3H,1-2H3,(H2,5,6,7);3H,4H2,1-2H3.
What are the key properties of propan-2-amine;propan-2-ylcarbamodithioic acid?
propan-2-amine;propan-2-ylcarbamodithioic acid has a molecular weight of 194.37 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-amine;propan-2-ylcarbamodithioic acid is sourced from PubChem (CID 5355267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).