5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione

C9H13N3S2 — CID 61482538

IUPAC5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(NC(C2CC2)C2CC2)s1
InChIInChI=1S/C9H13N3S2/c13-9-12-11-8(14-9)10-7(5-1-2-5)6-3-4-6/h5-7H,1-4H2,(H,10,11)(H,12,13)
InChIKeyYNXRZVCKVPBLAM-UHFFFAOYSA-N
MW227.36 g/mol
LogP2.80
Rot. Bonds4

About 5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione

5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 61482538) has the molecular formula C9H13N3S2 and a molecular weight of 227.36 g/mol. Its IUPAC name is 5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID61482538
Molecular FormulaC9H13N3S2
Molecular Weight227.36 g/mol
Exact Mass227.06
IUPAC Name5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(NC(C2CC2)C2CC2)s1
InChIInChI=1S/C9H13N3S2/c13-9-12-11-8(14-9)10-7(5-1-2-5)6-3-4-6/h5-7H,1-4H2,(H,10,11)(H,12,13)
InChIKeyYNXRZVCKVPBLAM-UHFFFAOYSA-N
XLogP2.80
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione (CID 61482538) is 5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(NC(C2CC2)C2CC2)s1.
What is the InChIKey of 5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YNXRZVCKVPBLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S2/c13-9-12-11-8(14-9)10-7(5-1-2-5)6-3-4-6/h5-7H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 227.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 61482538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).