N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine

C13H17N3S — CID 113472531

IUPACN-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)(CCc1ccccc1)Nc1nncs1
InChIInChI=1S/C13H17N3S/c1-13(2,15-12-16-14-10-17-12)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyVAKITCOSEXXIBQ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.36
Rot. Bonds5

About N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine

N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 113472531) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID113472531
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)(CCc1ccccc1)Nc1nncs1
InChIInChI=1S/C13H17N3S/c1-13(2,15-12-16-14-10-17-12)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyVAKITCOSEXXIBQ-UHFFFAOYSA-N
XLogP3.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiourea, N-(2-phenylethyl)-N'-1,3,4-thiadiazol-2-yl-
CID 3001116
1-[2-(3-Prop-1-en-2-ylphenyl)propan-2-yl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 2308336
5-Benzylamino-1,3,4-thiadiazol
CID 13514297
(2S)-2-N-methyl-1-N-(1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 140109298
(2S)-2-N-methyl-1-N-(1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 140109299
N-[1-(2-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64157132
N-[1-(3-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64157133
N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64158015
N-[1-(4-fluorophenyl)propan-2-yl]-1,3,4-thiadiazol-2-amine
CID 64158890
N-[2-(4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64159552
N-[2-(2-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64160212
N-[2-(3-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64160214

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine (CID 113472531) is N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine is CC(C)(CCc1ccccc1)Nc1nncs1.
What is the InChIKey of N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VAKITCOSEXXIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(2,15-12-16-14-10-17-12)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine?
N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 247.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-phenylbutan-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 113472531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).