2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol

C14H19N3OS — CID 106260333

IUPAC2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
SMILESCc1cccc(CNc2nnc(CC(C)C)s2)c1O
InChIInChI=1S/C14H19N3OS/c1-9(2)7-12-16-17-14(19-12)15-8-11-6-4-5-10(3)13(11)18/h4-6,9,18H,7-8H2,1-3H3,(H,15,17)
InChIKeyQOWUQGRBMVKDAO-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.36
Rot. Bonds5

About 2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol

2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol (PubChem CID 106260333) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
PubChem CID106260333
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
SMILESCc1cccc(CNc2nnc(CC(C)C)s2)c1O
InChIInChI=1S/C14H19N3OS/c1-9(2)7-12-16-17-14(19-12)15-8-11-6-4-5-10(3)13(11)18/h4-6,9,18H,7-8H2,1-3H3,(H,15,17)
InChIKeyQOWUQGRBMVKDAO-UHFFFAOYSA-N
XLogP3.36
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol
CID 106260111
N-[(2,3-dichlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260574
N-[(4-chloro-2-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106261154
2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260929
N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103934047
6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]pyridin-3-ol
CID 106260766
N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926045
N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260519
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103934052
2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 104931749
N-[(2,5-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926054
5-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 106260097

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
The IUPAC name of 2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol (CID 106260333) is 2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol is Cc1cccc(CNc2nnc(CC(C)C)s2)c1O.
What is the InChIKey of 2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
The InChIKey is QOWUQGRBMVKDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9(2)7-12-16-17-14(19-12)15-8-11-6-4-5-10(3)13(11)18/h4-6,9,18H,7-8H2,1-3H3,(H,15,17).
What are the key properties of 2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol has a molecular weight of 277.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 106260333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).