N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C19H21N3OS2 — CID 7863691

IUPACN-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(SCc3ccc(C(C)C)cc3)s2)cc1
InChIInChI=1S/C19H21N3OS2/c1-13(2)15-6-4-14(5-7-15)12-24-19-22-21-18(25-19)20-16-8-10-17(23-3)11-9-16/h4-11,13H,12H2,1-3H3,(H,20,21)
InChIKeyINBDSQAMOMYELT-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.71
Rot. Bonds7

About N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 7863691) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID7863691
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC NameN-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(SCc3ccc(C(C)C)cc3)s2)cc1
InChIInChI=1S/C19H21N3OS2/c1-13(2)15-6-4-14(5-7-15)12-24-19-22-21-18(25-19)20-16-8-10-17(23-3)11-9-16/h4-11,13H,12H2,1-3H3,(H,20,21)
InChIKeyINBDSQAMOMYELT-UHFFFAOYSA-N
XLogP5.71
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 7593762
N-(2,3-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16578352
N-(4-methoxyphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7778756
5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 2388230
4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7863581
5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 40744632
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 3895971
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 7863691) is N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc(SCc3ccc(C(C)C)cc3)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is INBDSQAMOMYELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2/c1-13(2)15-6-4-14(5-7-15)12-24-19-22-21-18(25-19)20-16-8-10-17(23-3)11-9-16/h4-11,13H,12H2,1-3H3,(H,20,21).
What are the key properties of N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 371.53 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7863691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).