S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate

C11H14N2O2S — CID 20800496

IUPACS-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate
SMILESCc1ccc(C(N)=O)cc1SC(=O)N(C)C
InChIInChI=1S/C11H14N2O2S/c1-7-4-5-8(10(12)14)6-9(7)16-11(15)13(2)3/h4-6H,1-3H3,(H2,12,14)
InChIKeyYVJFKXFVDVOPMZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.87
Rot. Bonds2

About S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate

S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate (PubChem CID 20800496) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate
PubChem CID20800496
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC NameS-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate
SMILESCc1ccc(C(N)=O)cc1SC(=O)N(C)C
InChIInChI=1S/C11H14N2O2S/c1-7-4-5-8(10(12)14)6-9(7)16-11(15)13(2)3/h4-6H,1-3H3,(H2,12,14)
InChIKeyYVJFKXFVDVOPMZ-UHFFFAOYSA-N
XLogP1.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate
CID 20800578
S-(2,4-dimethylphenyl) N,N-dimethylcarbamothioate
CID 23250907
4-methyl-3-phosphanylbenzamide
CID 142140528
3-chloro-4-methylbenzamide;ethane
CID 162191867
S-(2,5-dimethylphenyl) carbamothioate
CID 117035966
4-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]benzamide
CID 90843045
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane
CID 158698773
2-[5-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135370
3,4-dimethylbenzamide;3,4-dimethylbenzoyl chloride;methane
CID 159802984
4-amino-3-tert-butylsulfanylbenzamide
CID 63356717
ethane;4-methyl-3-nitrobenzamide
CID 143806264

Frequently Asked Questions

What is the IUPAC name of S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate (CID 20800496) is S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate is Cc1ccc(C(N)=O)cc1SC(=O)N(C)C.
What is the InChIKey of S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate?
The InChIKey is YVJFKXFVDVOPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7-4-5-8(10(12)14)6-9(7)16-11(15)13(2)3/h4-6H,1-3H3,(H2,12,14).
What are the key properties of S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate?
S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate has a molecular weight of 238.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 20800496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).