N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C13H21F3N4S — CID 114448344

IUPACN-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC1CCCC(CNc2nnc(C(F)(F)F)s2)(N(C)C)C1
InChIInChI=1S/C13H21F3N4S/c1-9-5-4-6-12(7-9,20(2)3)8-17-11-19-18-10(21-11)13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)
InChIKeyXJPAUSQSQFBLFF-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.48
Rot. Bonds4

About N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448344) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448344
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC NameN-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC1CCCC(CNc2nnc(C(F)(F)F)s2)(N(C)C)C1
InChIInChI=1S/C13H21F3N4S/c1-9-5-4-6-12(7-9,20(2)3)8-17-11-19-18-10(21-11)13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)
InChIKeyXJPAUSQSQFBLFF-UHFFFAOYSA-N
XLogP3.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448344) is N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC1CCCC(CNc2nnc(C(F)(F)F)s2)(N(C)C)C1.
What is the InChIKey of N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XJPAUSQSQFBLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-9-5-4-6-12(7-9,20(2)3)8-17-11-19-18-10(21-11)13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19).
What are the key properties of N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 322.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).