N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C18H18FN3OS2 — CID 7754122

IUPACN-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CSc2nnc(Nc3ccc(C)c(C)c3)s2)cc1F
InChIInChI=1S/C18H18FN3OS2/c1-11-4-6-14(8-12(11)2)20-17-21-22-18(25-17)24-10-13-5-7-16(23-3)15(19)9-13/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyONNZJRWBMNXGCO-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.34
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 7754122) has the molecular formula C18H18FN3OS2 and a molecular weight of 375.49 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID7754122
Molecular FormulaC18H18FN3OS2
Molecular Weight375.49 g/mol
Exact Mass375.09
IUPAC NameN-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CSc2nnc(Nc3ccc(C)c(C)c3)s2)cc1F
InChIInChI=1S/C18H18FN3OS2/c1-11-4-6-14(8-12(11)2)20-17-21-22-18(25-17)24-10-13-5-7-16(23-3)15(19)9-13/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyONNZJRWBMNXGCO-UHFFFAOYSA-N
XLogP5.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7891175
N-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
CID 2652407
N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35163453
5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 112838722
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2584637
N-(3,5-dimethoxyphenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23881198
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 7593762
N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7863691
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 8870027
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41297615

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 7754122) is N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1ccc(CSc2nnc(Nc3ccc(C)c(C)c3)s2)cc1F.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ONNZJRWBMNXGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS2/c1-11-4-6-14(8-12(11)2)20-17-21-22-18(25-17)24-10-13-5-7-16(23-3)15(19)9-13/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 375.49 g/mol, XLogP of 5.34, 6 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-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7754122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).