N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine

C13H21F3N4S — CID 107304758

IUPACN'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESCN(CCCNc1nc(C(F)(F)F)ns1)C1CCCCC1
InChIInChI=1S/C13H21F3N4S/c1-20(10-6-3-2-4-7-10)9-5-8-17-12-18-11(19-21-12)13(14,15)16/h10H,2-9H2,1H3,(H,17,18,19)
InChIKeySELDBCUJIPCTTC-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.62
Rot. Bonds6

About N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine

N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (PubChem CID 107304758) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
PubChem CID107304758
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC NameN'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESCN(CCCNc1nc(C(F)(F)F)ns1)C1CCCCC1
InChIInChI=1S/C13H21F3N4S/c1-20(10-6-3-2-4-7-10)9-5-8-17-12-18-11(19-21-12)13(14,15)16/h10H,2-9H2,1H3,(H,17,18,19)
InChIKeySELDBCUJIPCTTC-UHFFFAOYSA-N
XLogP3.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The IUPAC name of N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (CID 107304758) is N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is CN(CCCNc1nc(C(F)(F)F)ns1)C1CCCCC1.
What is the InChIKey of N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The InChIKey is SELDBCUJIPCTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-20(10-6-3-2-4-7-10)9-5-8-17-12-18-11(19-21-12)13(14,15)16/h10H,2-9H2,1H3,(H,17,18,19).
What are the key properties of N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine has a molecular weight of 322.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is sourced from PubChem (CID 107304758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).