1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid

C7H12N2S4 — CID 88713722

IUPAC1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid
SMILESCC(NC(=S)S)C1(NC(=S)S)CC1
InChIInChI=1S/C7H12N2S4/c1-4(8-5(10)11)7(2-3-7)9-6(12)13/h4H,2-3H2,1H3,(H2,8,10,11)(H2,9,12,13)
InChIKeyCHQKCXYAJIGGLY-UHFFFAOYSA-N
MW252.45 g/mol
LogP1.52
Rot. Bonds3

About 1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid

1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid (PubChem CID 88713722) has the molecular formula C7H12N2S4 and a molecular weight of 252.45 g/mol. Its IUPAC name is 1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid.

Molecular Properties

Compound Name1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid
PubChem CID88713722
Molecular FormulaC7H12N2S4
Molecular Weight252.45 g/mol
Exact Mass251.99
IUPAC Name1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid
SMILESCC(NC(=S)S)C1(NC(=S)S)CC1
InChIInChI=1S/C7H12N2S4/c1-4(8-5(10)11)7(2-3-7)9-6(12)13/h4H,2-3H2,1H3,(H2,8,10,11)(H2,9,12,13)
InChIKeyCHQKCXYAJIGGLY-UHFFFAOYSA-N
XLogP1.52
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 51.52
H-Bond Donors ≤ 54
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 1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid?
The IUPAC name of 1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid (CID 88713722) is 1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid.
What is the SMILES notation for 1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid?
The canonical SMILES for 1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid is CC(NC(=S)S)C1(NC(=S)S)CC1.
What is the InChIKey of 1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid?
The InChIKey is CHQKCXYAJIGGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S4/c1-4(8-5(10)11)7(2-3-7)9-6(12)13/h4H,2-3H2,1H3,(H2,8,10,11)(H2,9,12,13).
What are the key properties of 1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid?
1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid has a molecular weight of 252.45 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid is sourced from PubChem (CID 88713722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).