2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole

C9H18N2S7 — CID 158870160

IUPAC2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole
SMILESC1=CSSS1.CCC.S=C(S)NCCNC(=S)S
InChIInChI=1S/C4H8N2S4.C3H8.C2H2S3/c7-3(8)5-1-2-6-4(9)10;1-3-2;1-2-4-5-3-1/h1-2H2,(H2,5,7,8)(H2,6,9,10);3H2,1-2H3;1-2H
InChIKeyJBSYGRRPKQNZPB-UHFFFAOYSA-N
MW378.73 g/mol
LogP4.51
Rot. Bonds3

About 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole

2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole (PubChem CID 158870160) has the molecular formula C9H18N2S7 and a molecular weight of 378.73 g/mol. Its IUPAC name is 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole.

Molecular Properties

Compound Name2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole
PubChem CID158870160
Molecular FormulaC9H18N2S7
Molecular Weight378.73 g/mol
Exact Mass377.95
IUPAC Name2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole
SMILESC1=CSSS1.CCC.S=C(S)NCCNC(=S)S
InChIInChI=1S/C4H8N2S4.C3H8.C2H2S3/c7-3(8)5-1-2-6-4(9)10;1-3-2;1-2-4-5-3-1/h1-2H2,(H2,5,7,8)(H2,6,9,10);3H2,1-2H3;1-2H
InChIKeyJBSYGRRPKQNZPB-UHFFFAOYSA-N
XLogP4.51
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.73
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole?
The IUPAC name of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole (CID 158870160) is 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole.
What is the SMILES notation for 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole?
The canonical SMILES for 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole is C1=CSSS1.CCC.S=C(S)NCCNC(=S)S.
What is the InChIKey of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole?
The InChIKey is JBSYGRRPKQNZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S4.C3H8.C2H2S3/c7-3(8)5-1-2-6-4(9)10;1-3-2;1-2-4-5-3-1/h1-2H2,(H2,5,7,8)(H2,6,9,10);3H2,1-2H3;1-2H.
What are the key properties of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole?
2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole has a molecular weight of 378.73 g/mol, XLogP of 4.51, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiocarboxyamino)ethylcarbamodithioic acid;propane;trithiole is sourced from PubChem (CID 158870160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).