5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione

C7H13N3S3 — CID 63957769

IUPAC5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCSCC(C)CNc1n[nH]c(=S)s1
InChIInChI=1S/C7H13N3S3/c1-5(4-12-2)3-8-6-9-10-7(11)13-6/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyUIHSFIYOSVOWHH-UHFFFAOYSA-N
MW235.40 g/mol
LogP2.61
Rot. Bonds5

About 5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione

5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 63957769) has the molecular formula C7H13N3S3 and a molecular weight of 235.40 g/mol. Its IUPAC name is 5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID63957769
Molecular FormulaC7H13N3S3
Molecular Weight235.40 g/mol
Exact Mass235.03
IUPAC Name5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCSCC(C)CNc1n[nH]c(=S)s1
InChIInChI=1S/C7H13N3S3/c1-5(4-12-2)3-8-6-9-10-7(11)13-6/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyUIHSFIYOSVOWHH-UHFFFAOYSA-N
XLogP2.61
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione (CID 63957769) is 5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione is CSCC(C)CNc1n[nH]c(=S)s1.
What is the InChIKey of 5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is UIHSFIYOSVOWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S3/c1-5(4-12-2)3-8-6-9-10-7(11)13-6/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione?
5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 235.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-3-methylsulfanylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 63957769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).