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

C17H25N3S — CID 106260764

IUPACN-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(CCC(C)Nc2nnc(CC(C)C)s2)c1
InChIInChI=1S/C17H25N3S/c1-12(2)10-16-19-20-17(21-16)18-14(4)8-9-15-7-5-6-13(3)11-15/h5-7,11-12,14H,8-10H2,1-4H3,(H,18,20)
InChIKeyXJJXIOZYLNTJKY-UHFFFAOYSA-N
MW303.48 g/mol
LogP4.48
Rot. Bonds7

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

N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106260764) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID106260764
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(CCC(C)Nc2nnc(CC(C)C)s2)c1
InChIInChI=1S/C17H25N3S/c1-12(2)10-16-19-20-17(21-16)18-14(4)8-9-15-7-5-6-13(3)11-15/h5-7,11-12,14H,8-10H2,1-4H3,(H,18,20)
InChIKeyXJJXIOZYLNTJKY-UHFFFAOYSA-N
XLogP4.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-N-[4-(3-methylphenyl)butan-2-yl]-1,3,4-thiadiazol-2-amine
CID 107648361
2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 30723998
N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260814
N-[1-(4-bromophenyl)propan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260894
ethane;methanol;1-methyl-3-(3-methylbutyl)benzene
CID 144705800
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
2-methoxy-4-methyl-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63450923
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838
4-(3-methylphenyl)-N-(1-phenylpropan-2-yl)butan-2-amine
CID 63462088
2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63421833
N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926045
(3S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol
CID 133451823

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 106260764) is N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is Cc1cccc(CCC(C)Nc2nnc(CC(C)C)s2)c1.
What is the InChIKey of N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XJJXIOZYLNTJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-12(2)10-16-19-20-17(21-16)18-14(4)8-9-15-7-5-6-13(3)11-15/h5-7,11-12,14H,8-10H2,1-4H3,(H,18,20).
What are the key properties of N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 303.48 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106260764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).