N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

C16H23N3S — CID 106260814

IUPACN-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(C(C)Nc2nnc(CC(C)C)s2)c(C)c1
InChIInChI=1S/C16H23N3S/c1-10(2)8-15-18-19-16(20-15)17-13(5)14-7-6-11(3)9-12(14)4/h6-7,9-10,13H,8H2,1-5H3,(H,17,19)
InChIKeyCIZFWTDJDUIVAS-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.53
Rot. Bonds5

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

N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106260814) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID106260814
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(C(C)Nc2nnc(CC(C)C)s2)c(C)c1
InChIInChI=1S/C16H23N3S/c1-10(2)8-15-18-19-16(20-15)17-13(5)14-7-6-11(3)9-12(14)4/h6-7,9-10,13H,8H2,1-5H3,(H,17,19)
InChIKeyCIZFWTDJDUIVAS-UHFFFAOYSA-N
XLogP4.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-fluoro-4-methylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260425
5-ethyl-N-[1-(2-methoxy-4-methylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648085
2,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 19258297
4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol
CID 106261095
N-[1-(4-chlorophenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260466
5-(2-methylpropyl)-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 106260383
5-(2-methylpropyl)-N-(1-pyridin-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 106260917
N-[1-(1-benzofuran-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260962
2-methoxy-4-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol
CID 106260758
2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 103740851
N-(6-methyl-2,3-dihydro-1H-inden-1-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260724
N-[1-(4-bromophenyl)propan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260894

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 106260814) is N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(C(C)Nc2nnc(CC(C)C)s2)c(C)c1.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is CIZFWTDJDUIVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-10(2)8-15-18-19-16(20-15)17-13(5)14-7-6-11(3)9-12(14)4/h6-7,9-10,13H,8H2,1-5H3,(H,17,19).
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 289.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106260814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).