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

C9H15F3N4S — CID 114449487

IUPACN'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESCCCN(CCCN)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c1-2-5-16(6-3-4-13)8-15-14-7(17-8)9(10,11)12/h2-6,13H2,1H3
InChIKeyICGWQFXEALHQJN-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.12
Rot. Bonds6

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

N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (PubChem CID 114449487) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
PubChem CID114449487
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC NameN'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESCCCN(CCCN)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c1-2-5-16(6-3-4-13)8-15-14-7(17-8)9(10,11)12/h2-6,13H2,1H3
InChIKeyICGWQFXEALHQJN-UHFFFAOYSA-N
XLogP2.12
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450013
N'-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-propylpropane-1,3-diamine
CID 65169679
N-propyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106619723
3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
CID 114449547
2-[2-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]ethanol
CID 114263321
N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide
CID 104928290
N'-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine
CID 65270336
2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 114450050
2,2-dimethyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-propylpropane-1,3-diamine
CID 79661792
N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494235
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hexane-1,6-diamine
CID 107845141
N,N',2-trimethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 106918204

Frequently Asked Questions

What is the IUPAC name of N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The IUPAC name of N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (CID 114449487) is N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is CCCN(CCCN)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The InChIKey is ICGWQFXEALHQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-2-5-16(6-3-4-13)8-15-14-7(17-8)9(10,11)12/h2-6,13H2,1H3.
What are the key properties of N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is sourced from PubChem (CID 114449487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).