S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate

C14H12ClNOS — CID 2078784

IUPACS-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate
SMILESCc1ccc(NC(=O)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H12ClNOS/c1-10-2-6-12(7-3-10)16-14(17)18-13-8-4-11(15)5-9-13/h2-9H,1H3,(H,16,17)
InChIKeyQNNIEPKFJRRWTR-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.97
Rot. Bonds2

About S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate

S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate (PubChem CID 2078784) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate
PubChem CID2078784
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC NameS-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate
SMILESCc1ccc(NC(=O)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H12ClNOS/c1-10-2-6-12(7-3-10)16-14(17)18-13-8-4-11(15)5-9-13/h2-9H,1H3,(H,16,17)
InChIKeyQNNIEPKFJRRWTR-UHFFFAOYSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate?
The IUPAC name of S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate (CID 2078784) is S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate.
What is the SMILES notation for S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate?
The canonical SMILES for S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate is Cc1ccc(NC(=O)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate?
The InChIKey is QNNIEPKFJRRWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c1-10-2-6-12(7-3-10)16-14(17)18-13-8-4-11(15)5-9-13/h2-9H,1H3,(H,16,17).
What are the key properties of S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate?
S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate has a molecular weight of 277.78 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) N-(4-methylphenyl)carbamothioate is sourced from PubChem (CID 2078784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).