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

C13H21F3N4S — CID 107304466

IUPACN'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESNCCCN(c1nc(C(F)(F)F)ns1)C1CCCCCC1
InChIInChI=1S/C13H21F3N4S/c14-13(15,16)11-18-12(21-19-11)20(9-5-8-17)10-6-3-1-2-4-7-10/h10H,1-9,17H2
InChIKeyBQJBIELHMXSHBG-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.43
Rot. Bonds5

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

N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (PubChem CID 107304466) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
PubChem CID107304466
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC NameN'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESNCCCN(c1nc(C(F)(F)F)ns1)C1CCCCCC1
InChIInChI=1S/C13H21F3N4S/c14-13(15,16)11-18-12(21-19-11)20(9-5-8-17)10-6-3-1-2-4-7-10/h10H,1-9,17H2
InChIKeyBQJBIELHMXSHBG-UHFFFAOYSA-N
XLogP3.43
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106026591
1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
CID 106127410
N'-ethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304461
N'-propan-2-yl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304462
N'-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304463
N'-cyclopentyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304464
N'-cyclohexyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304465
4-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine
CID 107304472
5-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304475
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304476
3-N-methyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
CID 107304488
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304492

Frequently Asked Questions

What is the IUPAC name of N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The IUPAC name of N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (CID 107304466) is N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is NCCCN(c1nc(C(F)(F)F)ns1)C1CCCCCC1.
What is the InChIKey of N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The InChIKey is BQJBIELHMXSHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c14-13(15,16)11-18-12(21-19-11)20(9-5-8-17)10-6-3-1-2-4-7-10/h10H,1-9,17H2.
What are the key properties of N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine has a molecular weight of 322.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cycloheptyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is sourced from PubChem (CID 107304466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).