S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate

C13H15N3O2S2 — CID 59269143

IUPACS-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate
SMILESCc1ccc(COc2nc(SC(=O)N(C)C)ns2)cc1
InChIInChI=1S/C13H15N3O2S2/c1-9-4-6-10(7-5-9)8-18-12-14-11(15-20-12)19-13(17)16(2)3/h4-7H,8H2,1-3H3
InChIKeyCPRGDHMZQDPQQM-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.20
Rot. Bonds4

About S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate

S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate (PubChem CID 59269143) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate
PubChem CID59269143
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC NameS-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate
SMILESCc1ccc(COc2nc(SC(=O)N(C)C)ns2)cc1
InChIInChI=1S/C13H15N3O2S2/c1-9-4-6-10(7-5-9)8-18-12-14-11(15-20-12)19-13(17)16(2)3/h4-7H,8H2,1-3H3
InChIKeyCPRGDHMZQDPQQM-UHFFFAOYSA-N
XLogP3.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid
CID 155391788
N,N-dimethyl-4-[(4-methylphenoxy)methyl]benzamide
CID 86978503
1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea
CID 11011996
ethane;2-[(4-methylphenyl)methoxy]pyrimidin-4-amine
CID 166473497
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
N,N-dimethyl-2-(4-methylphenyl)acetamide
CID 4048798
S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739290
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
(4-methylphenyl)methyl 2-[hydroxy-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetate
CID 144833958
(4-methylphenyl)methyl hypochlorite
CID 174764062
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371

Frequently Asked Questions

What is the IUPAC name of S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate (CID 59269143) is S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate is Cc1ccc(COc2nc(SC(=O)N(C)C)ns2)cc1.
What is the InChIKey of S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate?
The InChIKey is CPRGDHMZQDPQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-9-4-6-10(7-5-9)8-18-12-14-11(15-20-12)19-13(17)16(2)3/h4-7H,8H2,1-3H3.
What are the key properties of S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate?
S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate has a molecular weight of 309.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 59269143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).