S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate

C11H12N2O4S — CID 585400

IUPACS-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate
SMILESCOc1ccc(C(=O)NC(=O)NC(=O)SC)cc1
InChIInChI=1S/C11H12N2O4S/c1-17-8-5-3-7(4-6-8)9(14)12-10(15)13-11(16)18-2/h3-6H,1-2H3,(H2,12,13,14,15,16)
InChIKeyZTRCAYXYEDIBMF-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.62
Rot. Bonds2

About S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate

S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate (PubChem CID 585400) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate
PubChem CID585400
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC NameS-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate
SMILESCOc1ccc(C(=O)NC(=O)NC(=O)SC)cc1
InChIInChI=1S/C11H12N2O4S/c1-17-8-5-3-7(4-6-8)9(14)12-10(15)13-11(16)18-2/h3-6H,1-2H3,(H2,12,13,14,15,16)
InChIKeyZTRCAYXYEDIBMF-UHFFFAOYSA-N
XLogP1.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(4-methoxybenzoyl)carbamate
CID 10420604
methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate
CID 134892189
N-carbamothioyl-4-methoxybenzamide
CID 14007083
methyl N'-hydroxy-N-(4-methoxybenzoyl)carbamimidate
CID 135591078
methyl N'-hydroxy-N-(4-methoxybenzoyl)carbamimidate
CID 135474620
4-methoxy-N-pentanoylbenzamide
CID 175364766
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
N-(dipropylcarbamothioyl)-4-methoxybenzamide
CID 2223274
N-formyl-4-methoxybenzamide
CID 10856056
N-(4-methoxyphenyl)-4-[(2-methylsulfanylacetyl)amino]benzamide
CID 8884327
diethyl-[2-[(4-methoxybenzoyl)amino]ethyl]-methylazanium iodide
CID 71505918

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate?
The IUPAC name of S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate (CID 585400) is S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate.
What is the SMILES notation for S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate?
The canonical SMILES for S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate is COc1ccc(C(=O)NC(=O)NC(=O)SC)cc1.
What is the InChIKey of S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate?
The InChIKey is ZTRCAYXYEDIBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-17-8-5-3-7(4-6-8)9(14)12-10(15)13-11(16)18-2/h3-6H,1-2H3,(H2,12,13,14,15,16).
What are the key properties of S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate?
S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate has a molecular weight of 268.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[(4-methoxybenzoyl)carbamoyl]carbamothioate is sourced from PubChem (CID 585400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).