5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

C13H14F3N3S — CID 103934075

IUPAC5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cc(F)c(F)c(F)c2)s1
InChIInChI=1S/C13H14F3N3S/c1-7(2)3-11-18-19-13(20-11)17-6-8-4-9(14)12(16)10(15)5-8/h4-5,7H,3,6H2,1-2H3,(H,17,19)
InChIKeyDSVIHZXXPVZPPK-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.77
Rot. Bonds5

About 5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine

5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 103934075) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID103934075
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cc(F)c(F)c(F)c2)s1
InChIInChI=1S/C13H14F3N3S/c1-7(2)3-11-18-19-13(20-11)17-6-8-4-9(14)12(16)10(15)5-8/h4-5,7H,3,6H2,1-2H3,(H,17,19)
InChIKeyDSVIHZXXPVZPPK-UHFFFAOYSA-N
XLogP3.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260929
N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926045
5-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 106260097
N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260519
2-methoxy-5-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 103926051
N-[(4-chloro-2-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106261154
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 114165421
ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene
CID 145128003
N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 104739552
4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol
CID 106260111
2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile
CID 106260993
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103934052

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 103934075) is 5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is CC(C)Cc1nnc(NCc2cc(F)c(F)c(F)c2)s1.
What is the InChIKey of 5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is DSVIHZXXPVZPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-7(2)3-11-18-19-13(20-11)17-6-8-4-9(14)12(16)10(15)5-8/h4-5,7H,3,6H2,1-2H3,(H,17,19).
What are the key properties of 5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 301.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103934075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).