5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine

C17H16ClN3OS2 — CID 133493725

IUPAC5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCS(=O)c1ccc(CNc2nnc(Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C17H16ClN3OS2/c1-24(22)15-8-4-13(5-9-15)11-19-17-21-20-16(23-17)10-12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyAJESEIJKULMFPZ-UHFFFAOYSA-N
MW377.92 g/mol
LogP4.13
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine

5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133493725) has the molecular formula C17H16ClN3OS2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID133493725
Molecular FormulaC17H16ClN3OS2
Molecular Weight377.92 g/mol
Exact Mass377.04
IUPAC Name5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCS(=O)c1ccc(CNc2nnc(Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C17H16ClN3OS2/c1-24(22)15-8-4-13(5-9-15)11-19-17-21-20-16(23-17)10-12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyAJESEIJKULMFPZ-UHFFFAOYSA-N
XLogP4.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chlorophenyl)methyl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 133493717
3-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-N,2,2-trimethylpropanamide
CID 133494986
[1-[[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]methanol
CID 133494058
5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile
CID 68594410
2-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-methylphenyl)ethanol
CID 133494850
5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 154941598
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 603022
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 3383419
(2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
CID 7322467
5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103865662
2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3394597
2,4-dichloro-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1251878

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 133493725) is 5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine is CS(=O)c1ccc(CNc2nnc(Cc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is AJESEIJKULMFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS2/c1-24(22)15-8-4-13(5-9-15)11-19-17-21-20-16(23-17)10-12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3,(H,19,21).
What are the key properties of 5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 377.92 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133493725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).