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

C8H13N3S3 — CID 80612586

IUPAC5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(NCC2CCCCS2)s1
InChIInChI=1S/C8H13N3S3/c12-8-11-10-7(14-8)9-5-6-3-1-2-4-13-6/h6H,1-5H2,(H,9,10)(H,11,12)
InChIKeyNJNBAPWPZCKYHV-UHFFFAOYSA-N
MW247.41 g/mol
LogP2.90
Rot. Bonds3

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

5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 80612586) has the molecular formula C8H13N3S3 and a molecular weight of 247.41 g/mol. Its IUPAC name is 5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID80612586
Molecular FormulaC8H13N3S3
Molecular Weight247.41 g/mol
Exact Mass247.03
IUPAC Name5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(NCC2CCCCS2)s1
InChIInChI=1S/C8H13N3S3/c12-8-11-10-7(14-8)9-5-6-3-1-2-4-13-6/h6H,1-5H2,(H,9,10)(H,11,12)
InChIKeyNJNBAPWPZCKYHV-UHFFFAOYSA-N
XLogP2.90
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione
CID 2732302
5-[[(2R)-oxolan-2-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione
CID 7131289
5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 80613001
2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline
CID 80612576
2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
CID 80612543
5-chloro-N-(thiolan-2-ylmethyl)-1,3-thiazol-2-amine
CID 130831454
5-[2-[cyclopropyl(methyl)amino]ethylamino]-3H-1,3,4-thiadiazole-2-thione
CID 62979574
2-N-(thian-2-ylmethyl)pyrimidine-2,5-diamine
CID 80595463
N-methyl-1-(thian-2-yl)methanamine
CID 80593784
4-methyl-1-propan-2-yl-N-(thian-2-ylmethyl)imidazol-2-amine
CID 106577137
1-cyclopentyl-N-(thian-2-ylmethyl)imidazol-2-amine
CID 106577148
5-methyl-N-(thian-2-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 80612269

Frequently Asked Questions

What is the IUPAC name of 5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione (CID 80612586) is 5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(NCC2CCCCS2)s1.
What is the InChIKey of 5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NJNBAPWPZCKYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S3/c12-8-11-10-7(14-8)9-5-6-3-1-2-4-13-6/h6H,1-5H2,(H,9,10)(H,11,12).
What are the key properties of 5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 247.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 80612586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).