3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

C12H21N3S — CID 106829274

IUPAC3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCC1(c2nnc(CCCN)s2)CCCCC1
InChIInChI=1S/C12H21N3S/c1-12(7-3-2-4-8-12)11-15-14-10(16-11)6-5-9-13/h2-9,13H2,1H3
InChIKeyLHAQTRKFPQPTRQ-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.65
Rot. Bonds4

About 3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 106829274) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID106829274
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCC1(c2nnc(CCCN)s2)CCCCC1
InChIInChI=1S/C12H21N3S/c1-12(7-3-2-4-8-12)11-15-14-10(16-11)6-5-9-13/h2-9,13H2,1H3
InChIKeyLHAQTRKFPQPTRQ-UHFFFAOYSA-N
XLogP2.65
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 106829274) is 3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is CC1(c2nnc(CCCN)s2)CCCCC1.
What is the InChIKey of 3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is LHAQTRKFPQPTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-12(7-3-2-4-8-12)11-15-14-10(16-11)6-5-9-13/h2-9,13H2,1H3.
What are the key properties of 3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 239.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 106829274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).