5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine

C14H19N3S — CID 107648361

IUPAC5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(CCC(C)Nc2nnc(C)s2)c1
InChIInChI=1S/C14H19N3S/c1-10-5-4-6-13(9-10)8-7-11(2)15-14-17-16-12(3)18-14/h4-6,9,11H,7-8H2,1-3H3,(H,15,17)
InChIKeyYTEWJUNRUQZADS-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.59
Rot. Bonds5

About 5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine

5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 107648361) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine
PubChem CID107648361
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(CCC(C)Nc2nnc(C)s2)c1
InChIInChI=1S/C14H19N3S/c1-10-5-4-6-13(9-10)8-7-11(2)15-14-17-16-12(3)18-14/h4-6,9,11H,7-8H2,1-3H3,(H,15,17)
InChIKeyYTEWJUNRUQZADS-UHFFFAOYSA-N
XLogP3.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260764
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63421833
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
(2R)-2-[4-(3-methylphenyl)butan-2-ylamino]propan-1-ol
CID 114987003
4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 65467957
4-bromo-2,6-dichloro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63425619
2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63419545
2-methoxy-4-methyl-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63450923
4-(3-methylphenyl)-N-(1-phenylpropan-2-yl)butan-2-amine
CID 63462088
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838
4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid
CID 63423076

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine (CID 107648361) is 5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine is Cc1cccc(CCC(C)Nc2nnc(C)s2)c1.
What is the InChIKey of 5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YTEWJUNRUQZADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-10-5-4-6-13(9-10)8-7-11(2)15-14-17-16-12(3)18-14/h4-6,9,11H,7-8H2,1-3H3,(H,15,17).
What are the key properties of 5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine?
5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 261.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).