5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione

C9H17N3S2 — CID 2345513

IUPAC5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC[C@H](C)CCCNc1n[nH]c(=S)s1
InChIInChI=1S/C9H17N3S2/c1-3-7(2)5-4-6-10-8-11-12-9(13)14-8/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyDBWJLQMXJMFBJV-ZETCQYMHSA-N
MW231.39 g/mol
LogP3.44
Rot. Bonds6

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

5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2345513) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID2345513
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC Name5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC[C@H](C)CCCNc1n[nH]c(=S)s1
InChIInChI=1S/C9H17N3S2/c1-3-7(2)5-4-6-10-8-11-12-9(13)14-8/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyDBWJLQMXJMFBJV-ZETCQYMHSA-N
XLogP3.44
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[(4S)-4-methylhexyl]amino]-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

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione (CID 2345513) is 5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione is CC[C@H](C)CCCNc1n[nH]c(=S)s1.
What is the InChIKey of 5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DBWJLQMXJMFBJV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-3-7(2)5-4-6-10-8-11-12-9(13)14-8/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of 5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione?
5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 231.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-4-methylhexyl]amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2345513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).