N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C17H17N3S2 — CID 1301810

IUPACN-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(CSc2nnc(Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C17H17N3S2/c1-12-3-7-14(8-4-12)11-21-17-20-19-16(22-17)18-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyBESSBEGHPMPQBY-UHFFFAOYSA-N
MW327.48 g/mol
LogP5.19
Rot. Bonds5

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

N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 1301810) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID1301810
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC NameN-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(CSc2nnc(Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C17H17N3S2/c1-12-3-7-14(8-4-12)11-21-17-20-19-16(22-17)18-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyBESSBEGHPMPQBY-UHFFFAOYSA-N
XLogP5.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2589084
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692
N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7863691
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
N-(4-ethylphenyl)-5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-amine
CID 7999607
N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7891117
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7891105
5-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7754026
N-(4-ethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7891175

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 1301810) is N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(CSc2nnc(Nc3ccc(C)cc3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BESSBEGHPMPQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S2/c1-12-3-7-14(8-4-12)11-21-17-20-19-16(22-17)18-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 327.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 1301810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).