5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

C16H15N3S2 — CID 1238844

IUPAC5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H15N3S2/c1-12-7-9-14(10-8-12)17-15-18-19-16(21-15)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)
InChIKeyCXQGNNOJUIDLSO-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.88
Rot. Bonds5

About 5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 1238844) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID1238844
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H15N3S2/c1-12-7-9-14(10-8-12)17-15-18-19-16(21-15)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)
InChIKeyCXQGNNOJUIDLSO-UHFFFAOYSA-N
XLogP4.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine (CID 1238844) is 5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCc3ccccc3)s2)cc1.
What is the InChIKey of 5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is CXQGNNOJUIDLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c1-12-7-9-14(10-8-12)17-15-18-19-16(21-15)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18).
What are the key properties of 5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 313.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 1238844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).