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

C10H17N3S2 — CID 43113993

IUPAC5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1CCCC(Nc2n[nH]c(=S)s2)C1C
InChIInChI=1S/C10H17N3S2/c1-6-4-3-5-8(7(6)2)11-9-12-13-10(14)15-9/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyCQYGBNWVEVAEKA-UHFFFAOYSA-N
MW243.40 g/mol
LogP3.44
Rot. Bonds2

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

5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 43113993) has the molecular formula C10H17N3S2 and a molecular weight of 243.40 g/mol. Its IUPAC name is 5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID43113993
Molecular FormulaC10H17N3S2
Molecular Weight243.40 g/mol
Exact Mass243.09
IUPAC Name5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1CCCC(Nc2n[nH]c(=S)s2)C1C
InChIInChI=1S/C10H17N3S2/c1-6-4-3-5-8(7(6)2)11-9-12-13-10(14)15-9/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyCQYGBNWVEVAEKA-UHFFFAOYSA-N
XLogP3.44
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 53.44
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-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione (CID 43113993) is 5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione is CC1CCCC(Nc2n[nH]c(=S)s2)C1C.
What is the InChIKey of 5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is CQYGBNWVEVAEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S2/c1-6-4-3-5-8(7(6)2)11-9-12-13-10(14)15-9/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione?
5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 243.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 43113993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).