S-(4-methylphenyl) N-benzylcarbamothioate

C15H15NOS — CID 12510661

IUPACS-(4-methylphenyl) N-benzylcarbamothioate
SMILESCc1ccc(SC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C15H15NOS/c1-12-7-9-14(10-8-12)18-15(17)16-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,16,17)
InChIKeySFNQWGUACNFQCY-UHFFFAOYSA-N
MW257.36 g/mol
LogP4.00
Rot. Bonds3

About S-(4-methylphenyl) N-benzylcarbamothioate

S-(4-methylphenyl) N-benzylcarbamothioate (PubChem CID 12510661) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is S-(4-methylphenyl) N-benzylcarbamothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) N-benzylcarbamothioate
PubChem CID12510661
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC NameS-(4-methylphenyl) N-benzylcarbamothioate
SMILESCc1ccc(SC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C15H15NOS/c1-12-7-9-14(10-8-12)18-15(17)16-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,16,17)
InChIKeySFNQWGUACNFQCY-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4-methylphenyl)sulfanyl]acetamide
CID 846551
N-benzyl-2-(phenylthio)acetamide
CID 846429
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)thio]acetamide
CID 881507
N-(4-fluorobenzyl)-2-[(4-methylphenyl)thio]propanamide
CID 2977027
N-[(4-fluorophenyl)methyl]-2-phenylsulfanylacetamide
CID 894919
(2-(4-(methylthio)benzyl)phenyl)-N-methylmethanamine
CID 44568693
N-methyl(2-(4-(trifluoromethyl)phenylthio)phenyl)methanamine
CID 44568750
N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 1244968
N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 2462213
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-phenylethyl)acetamide
CID 2467688
N-(1-Phenyl-ethyl)-2-p-tolylsulfanyl-acetamide
CID 2890360

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) N-benzylcarbamothioate?
The IUPAC name of S-(4-methylphenyl) N-benzylcarbamothioate (CID 12510661) is S-(4-methylphenyl) N-benzylcarbamothioate.
What is the SMILES notation for S-(4-methylphenyl) N-benzylcarbamothioate?
The canonical SMILES for S-(4-methylphenyl) N-benzylcarbamothioate is Cc1ccc(SC(=O)NCc2ccccc2)cc1.
What is the InChIKey of S-(4-methylphenyl) N-benzylcarbamothioate?
The InChIKey is SFNQWGUACNFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-12-7-9-14(10-8-12)18-15(17)16-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,16,17).
What are the key properties of S-(4-methylphenyl) N-benzylcarbamothioate?
S-(4-methylphenyl) N-benzylcarbamothioate has a molecular weight of 257.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) N-benzylcarbamothioate is sourced from PubChem (CID 12510661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).