O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate

C19H22ClNOS — CID 57137480

IUPACO-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate
SMILESCc1cccc(N(C)C(=S)Oc2ccc(Cl)cc2C(C)(C)C)c1
InChIInChI=1S/C19H22ClNOS/c1-13-7-6-8-15(11-13)21(5)18(23)22-17-10-9-14(20)12-16(17)19(2,3)4/h6-12H,1-5H3
InChIKeyZFILSTZHUSFULN-UHFFFAOYSA-N
MW347.91 g/mol
LogP5.75
Rot. Bonds2

About O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate

O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate (PubChem CID 57137480) has the molecular formula C19H22ClNOS and a molecular weight of 347.91 g/mol. Its IUPAC name is O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate
PubChem CID57137480
Molecular FormulaC19H22ClNOS
Molecular Weight347.91 g/mol
Exact Mass347.11
IUPAC NameO-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate
SMILESCc1cccc(N(C)C(=S)Oc2ccc(Cl)cc2C(C)(C)C)c1
InChIInChI=1S/C19H22ClNOS/c1-13-7-6-8-15(11-13)21(5)18(23)22-17-10-9-14(20)12-16(17)19(2,3)4/h6-12H,1-5H3
InChIKeyZFILSTZHUSFULN-UHFFFAOYSA-N
XLogP5.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.91
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate?
The IUPAC name of O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate (CID 57137480) is O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate.
What is the SMILES notation for O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate?
The canonical SMILES for O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate is Cc1cccc(N(C)C(=S)Oc2ccc(Cl)cc2C(C)(C)C)c1.
What is the InChIKey of O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate?
The InChIKey is ZFILSTZHUSFULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNOS/c1-13-7-6-8-15(11-13)21(5)18(23)22-17-10-9-14(20)12-16(17)19(2,3)4/h6-12H,1-5H3.
What are the key properties of O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate?
O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate has a molecular weight of 347.91 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate is sourced from PubChem (CID 57137480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).