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

C16H16ClN5O2S2 — CID 55476684

IUPAC6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1c(Cl)cccc1Nc1nnc(SCc2cc(=O)n(C)c(=O)n2C)s1
InChIInChI=1S/C16H16ClN5O2S2/c1-9-11(17)5-4-6-12(9)18-14-19-20-15(26-14)25-8-10-7-13(23)22(3)16(24)21(10)2/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyBDPSVZUQRFCEEG-UHFFFAOYSA-N
MW409.92 g/mol
LogP2.93
Rot. Bonds5

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

6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 55476684) has the molecular formula C16H16ClN5O2S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID55476684
Molecular FormulaC16H16ClN5O2S2
Molecular Weight409.92 g/mol
Exact Mass409.04
IUPAC Name6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1c(Cl)cccc1Nc1nnc(SCc2cc(=O)n(C)c(=O)n2C)s1
InChIInChI=1S/C16H16ClN5O2S2/c1-9-11(17)5-4-6-12(9)18-14-19-20-15(26-14)25-8-10-7-13(23)22(3)16(24)21(10)2/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyBDPSVZUQRFCEEG-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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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 55476684) is 6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1c(Cl)cccc1Nc1nnc(SCc2cc(=O)n(C)c(=O)n2C)s1.
What is the InChIKey of 6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is BDPSVZUQRFCEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S2/c1-9-11(17)5-4-6-12(9)18-14-19-20-15(26-14)25-8-10-7-13(23)22(3)16(24)21(10)2/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[5-(3-chloro-2-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-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 55476684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).