6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

C16H16ClN5O2S2 — CID 55476850

IUPAC6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1ccc(Nc2nnc(SCc3cc(=O)n(C)c(=O)n3C)s2)cc1Cl
InChIInChI=1S/C16H16ClN5O2S2/c1-9-4-5-10(6-12(9)17)18-14-19-20-15(26-14)25-8-11-7-13(23)22(3)16(24)21(11)2/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyVWNBAJJKBJSJAF-UHFFFAOYSA-N
MW409.92 g/mol
LogP2.93
Rot. Bonds5

About 6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 55476850) has the molecular formula C16H16ClN5O2S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID55476850
Molecular FormulaC16H16ClN5O2S2
Molecular Weight409.92 g/mol
Exact Mass409.04
IUPAC Name6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1ccc(Nc2nnc(SCc3cc(=O)n(C)c(=O)n3C)s2)cc1Cl
InChIInChI=1S/C16H16ClN5O2S2/c1-9-4-5-10(6-12(9)17)18-14-19-20-15(26-14)25-8-11-7-13(23)22(3)16(24)21(11)2/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyVWNBAJJKBJSJAF-UHFFFAOYSA-N
XLogP2.93
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55476684
1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
CID 24576541
6-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17426607
1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 24519437
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24522184
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 24519423
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41137951
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 27062076
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24572404
6-amino-5-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 24522178

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 55476850) is 6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1ccc(Nc2nnc(SCc3cc(=O)n(C)c(=O)n3C)s2)cc1Cl.
What is the InChIKey of 6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is VWNBAJJKBJSJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S2/c1-9-4-5-10(6-12(9)17)18-14-19-20-15(26-14)25-8-11-7-13(23)22(3)16(24)21(11)2/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 409.92 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 55476850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).