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

C12H9N3S2 — CID 2730997

IUPAC5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Nc2cccc3ccccc23)s1
InChIInChI=1S/C12H9N3S2/c16-12-15-14-11(17-12)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,13,14)(H,15,16)
InChIKeyKVUKMOJONYGVNE-UHFFFAOYSA-N
MW259.36 g/mol
LogP4.10
Rot. Bonds2

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

5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2730997) has the molecular formula C12H9N3S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID2730997
Molecular FormulaC12H9N3S2
Molecular Weight259.36 g/mol
Exact Mass259.02
IUPAC Name5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Nc2cccc3ccccc23)s1
InChIInChI=1S/C12H9N3S2/c16-12-15-14-11(17-12)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,13,14)(H,15,16)
InChIKeyKVUKMOJONYGVNE-UHFFFAOYSA-N
XLogP4.10
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione with MolForge

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

Launch Full Analysis

Related Compounds

Alpha-Naphthylthiourea
CID 736366
Mls002920655
CID 1268736
4-(1-Naphthyl)-3-thiosemicarbazide
CID 2760175
2-(1-Naphthylamino)-2-thiazoline
CID 97605
5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2731076
5-[(2,3-Dimethylphenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 2374693
5-(3,4-Dimethyl-phenylamino)-[1,3,4]thiadiazole-2-thiol
CID 2380517
Carbamodithioic acid, 1-naphthalenyl-, methyl ester
CID 3032597
(5-Methyl-2-thiazolin-2-yl)-(1-naphthyl)amine
CID 350843
1-Naphthylcarbamodithioic acid
CID 2779945
1-Naphthylcyanamide
CID 12295945
2-(Methylsulfanyl)-1H-perimidine
CID 13171410

Frequently Asked Questions

What is the IUPAC name of 5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione (CID 2730997) is 5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(Nc2cccc3ccccc23)s1.
What is the InChIKey of 5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is KVUKMOJONYGVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S2/c16-12-15-14-11(17-12)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,13,14)(H,15,16).
What are the key properties of 5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 259.36 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-1-ylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2730997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).