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

C13H17N3S2 — CID 2585799

IUPACN-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C13H17N3S2/c1-9(2)8-17-13-16-15-12(18-13)14-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyLOYWXVCFDCRION-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.34
Rot. Bonds5

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

N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2585799) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID2585799
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC NameN-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C13H17N3S2/c1-9(2)8-17-13-16-15-12(18-13)14-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyLOYWXVCFDCRION-UHFFFAOYSA-N
XLogP4.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 2585799) is N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine is Cc1ccccc1Nc1nnc(SCC(C)C)s1.
What is the InChIKey of N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LOYWXVCFDCRION-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-9(2)8-17-13-16-15-12(18-13)14-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 279.43 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2585799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).