(4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate

C16H16N2O3S — CID 2528078

IUPAC(4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate
SMILESCSc1ccc(COC(=O)c2ccc(NC(N)=O)cc2)cc1
InChIInChI=1S/C16H16N2O3S/c1-22-14-8-2-11(3-9-14)10-21-15(19)12-4-6-13(7-5-12)18-16(17)20/h2-9H,10H2,1H3,(H3,17,18,20)
InChIKeyTVJGRPHMHJXDPU-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.26
Rot. Bonds5

About (4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate

(4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate (PubChem CID 2528078) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate
PubChem CID2528078
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate
SMILESCSc1ccc(COC(=O)c2ccc(NC(N)=O)cc2)cc1
InChIInChI=1S/C16H16N2O3S/c1-22-14-8-2-11(3-9-14)10-21-15(19)12-4-6-13(7-5-12)18-16(17)20/h2-9H,10H2,1H3,(H3,17,18,20)
InChIKeyTVJGRPHMHJXDPU-UHFFFAOYSA-N
XLogP3.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 4-(carbamoylamino)benzoate
CID 24558009
4-(methoxymethyl)-N-(4-methylsulfanylphenyl)benzamide
CID 9153906
(4-propan-2-ylphenyl)methyl 4-acetamidobenzoate
CID 7957948
4-methylsulfanyl-N-[4-[[4-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 43980966
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55490603
(4-bromophenyl)methyl 4-(methylamino)benzoate
CID 104698988
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate
CID 2682456
(4-carbamoylphenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 27312319
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
propan-2-yl 4-[(4-benzamidobenzoyl)oxymethyl]benzoate
CID 2199290
4-(4-ethylphenyl)-N-(4-methylsulfanylphenyl)-4-oxobutanamide
CID 24505212

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate (CID 2528078) is (4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate is CSc1ccc(COC(=O)c2ccc(NC(N)=O)cc2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate?
The InChIKey is TVJGRPHMHJXDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-22-14-8-2-11(3-9-14)10-21-15(19)12-4-6-13(7-5-12)18-16(17)20/h2-9H,10H2,1H3,(H3,17,18,20).
What are the key properties of (4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate?
(4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate has a molecular weight of 316.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2528078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).