N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

C15H13ClN4S2 — CID 35194249

IUPACN-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1c(Cl)cccc1Nc1nnc(SCc2cccnc2)s1
InChIInChI=1S/C15H13ClN4S2/c1-10-12(16)5-2-6-13(10)18-14-19-20-15(22-14)21-9-11-4-3-7-17-8-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeySHDZKKYVDROXPW-UHFFFAOYSA-N
MW348.88 g/mol
LogP4.93
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 35194249) has the molecular formula C15H13ClN4S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID35194249
Molecular FormulaC15H13ClN4S2
Molecular Weight348.88 g/mol
Exact Mass348.03
IUPAC NameN-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1c(Cl)cccc1Nc1nnc(SCc2cccnc2)s1
InChIInChI=1S/C15H13ClN4S2/c1-10-12(16)5-2-6-13(10)18-14-19-20-15(22-14)21-9-11-4-3-7-17-8-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeySHDZKKYVDROXPW-UHFFFAOYSA-N
XLogP4.93
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 35194249) is N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is Cc1c(Cl)cccc1Nc1nnc(SCc2cccnc2)s1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SHDZKKYVDROXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S2/c1-10-12(16)5-2-6-13(10)18-14-19-20-15(22-14)21-9-11-4-3-7-17-8-11/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 348.88 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 35194249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).