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

C9H15N3S2 — CID 43148497

IUPAC5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1CCC(Nc2n[nH]c(=S)s2)CC1
InChIInChI=1S/C9H15N3S2/c1-6-2-4-7(5-3-6)10-8-11-12-9(13)14-8/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeySEQDLSBUBRZTLT-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.19
Rot. Bonds2

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

5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 43148497) has the molecular formula C9H15N3S2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID43148497
Molecular FormulaC9H15N3S2
Molecular Weight229.37 g/mol
Exact Mass229.07
IUPAC Name5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1CCC(Nc2n[nH]c(=S)s2)CC1
InChIInChI=1S/C9H15N3S2/c1-6-2-4-7(5-3-6)10-8-11-12-9(13)14-8/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeySEQDLSBUBRZTLT-UHFFFAOYSA-N
XLogP3.19
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.19
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-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione (CID 43148497) is 5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione is CC1CCC(Nc2n[nH]c(=S)s2)CC1.
What is the InChIKey of 5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is SEQDLSBUBRZTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S2/c1-6-2-4-7(5-3-6)10-8-11-12-9(13)14-8/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 229.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 43148497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).