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

C16H16N4S2 — CID 35163453

IUPACN-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3cccnc3)s2)cc1C
InChIInChI=1S/C16H16N4S2/c1-11-5-6-14(8-12(11)2)18-15-19-20-16(22-15)21-10-13-4-3-7-17-9-13/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyMDHSPBGXGLSQRC-UHFFFAOYSA-N
MW328.47 g/mol
LogP4.59
Rot. Bonds5

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

N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 35163453) has the molecular formula C16H16N4S2 and a molecular weight of 328.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID35163453
Molecular FormulaC16H16N4S2
Molecular Weight328.47 g/mol
Exact Mass328.08
IUPAC NameN-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3cccnc3)s2)cc1C
InChIInChI=1S/C16H16N4S2/c1-11-5-6-14(8-12(11)2)18-15-19-20-16(22-15)21-10-13-4-3-7-17-9-13/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyMDHSPBGXGLSQRC-UHFFFAOYSA-N
XLogP4.59
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35194362
N-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
CID 2652407
N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35194249
N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7754122
5-methyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121029330
N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 46937369
5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 41299417
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 8870027
2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 52756425
N-(3,4-dimethylphenyl)pyridin-3-amine
CID 82537517
N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 112838722

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 35163453) is N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCc3cccnc3)s2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is MDHSPBGXGLSQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S2/c1-11-5-6-14(8-12(11)2)18-15-19-20-16(22-15)21-10-13-4-3-7-17-9-13/h3-9H,10H2,1-2H3,(H,18,19).
What are the key properties of N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 328.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 35163453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).