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

C10H17F3N4S — CID 106048630

IUPACN'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESCC(C)N(C)CCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H17F3N4S/c1-7(2)17(3)6-4-5-14-9-16-15-8(18-9)10(11,12)13/h7H,4-6H2,1-3H3,(H,14,16)
InChIKeyNCTRVMUALVBULD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.70
Rot. Bonds6

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

N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (PubChem CID 106048630) has the molecular formula C10H17F3N4S and a molecular weight of 282.34 g/mol. Its IUPAC name is N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
PubChem CID106048630
Molecular FormulaC10H17F3N4S
Molecular Weight282.34 g/mol
Exact Mass282.11
IUPAC NameN'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESCC(C)N(C)CCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H17F3N4S/c1-7(2)17(3)6-4-5-14-9-16-15-8(18-9)10(11,12)13/h7H,4-6H2,1-3H3,(H,14,16)
InChIKeyNCTRVMUALVBULD-UHFFFAOYSA-N
XLogP2.70
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.70
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'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (CID 106048630) is N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is CC(C)N(C)CCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The InChIKey is NCTRVMUALVBULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4S/c1-7(2)17(3)6-4-5-14-9-16-15-8(18-9)10(11,12)13/h7H,4-6H2,1-3H3,(H,14,16).
What are the key properties of N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine has a molecular weight of 282.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is sourced from PubChem (CID 106048630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).