methyl 3-methyl-4-(thian-3-ylamino)benzoate

C14H19NO2S — CID 62871262

IUPACmethyl 3-methyl-4-(thian-3-ylamino)benzoate
SMILESCOC(=O)c1ccc(NC2CCCSC2)c(C)c1
InChIInChI=1S/C14H19NO2S/c1-10-8-11(14(16)17-2)5-6-13(10)15-12-4-3-7-18-9-12/h5-6,8,12,15H,3-4,7,9H2,1-2H3
InChIKeyPCOSMWVXPOJWAL-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.09
Rot. Bonds3

About methyl 3-methyl-4-(thian-3-ylamino)benzoate

methyl 3-methyl-4-(thian-3-ylamino)benzoate (PubChem CID 62871262) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl 3-methyl-4-(thian-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(thian-3-ylamino)benzoate
PubChem CID62871262
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl 3-methyl-4-(thian-3-ylamino)benzoate
SMILESCOC(=O)c1ccc(NC2CCCSC2)c(C)c1
InChIInChI=1S/C14H19NO2S/c1-10-8-11(14(16)17-2)5-6-13(10)15-12-4-3-7-18-9-12/h5-6,8,12,15H,3-4,7,9H2,1-2H3
InChIKeyPCOSMWVXPOJWAL-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
ethyl 3-bromo-4-(thian-3-ylamino)benzoate
CID 55129779
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947
methyl 2-(thian-3-ylamino)pyridine-4-carboxylate
CID 114075092
N-(4-bromo-2-methylphenyl)thian-3-amine
CID 62872313
methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
CID 64752950
methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate
CID 103561438
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797
methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate
CID 65044287
methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate
CID 114195380
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
N-(2-methyl-4-propan-2-yloxyphenyl)thiolan-3-amine
CID 54865516

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(thian-3-ylamino)benzoate?
The IUPAC name of methyl 3-methyl-4-(thian-3-ylamino)benzoate (CID 62871262) is methyl 3-methyl-4-(thian-3-ylamino)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(thian-3-ylamino)benzoate?
The canonical SMILES for methyl 3-methyl-4-(thian-3-ylamino)benzoate is COC(=O)c1ccc(NC2CCCSC2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-(thian-3-ylamino)benzoate?
The InChIKey is PCOSMWVXPOJWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10-8-11(14(16)17-2)5-6-13(10)15-12-4-3-7-18-9-12/h5-6,8,12,15H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 3-methyl-4-(thian-3-ylamino)benzoate?
methyl 3-methyl-4-(thian-3-ylamino)benzoate has a molecular weight of 265.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(thian-3-ylamino)benzoate is sourced from PubChem (CID 62871262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).