O-methyl N-(3-tert-butylphenyl)carbamothioate

C12H17NOS — CID 4091377

IUPACO-methyl N-(3-tert-butylphenyl)carbamothioate
SMILESCOC(=S)Nc1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H17NOS/c1-12(2,3)9-6-5-7-10(8-9)13-11(15)14-4/h5-8H,1-4H3,(H,13,15)
InChIKeyWIKJHSBQHJMIFZ-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.33
Rot. Bonds1

About O-methyl N-(3-tert-butylphenyl)carbamothioate

O-methyl N-(3-tert-butylphenyl)carbamothioate (PubChem CID 4091377) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is O-methyl N-(3-tert-butylphenyl)carbamothioate.

Molecular Properties

Compound NameO-methyl N-(3-tert-butylphenyl)carbamothioate
PubChem CID4091377
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameO-methyl N-(3-tert-butylphenyl)carbamothioate
SMILESCOC(=S)Nc1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H17NOS/c1-12(2,3)9-6-5-7-10(8-9)13-11(15)14-4/h5-8H,1-4H3,(H,13,15)
InChIKeyWIKJHSBQHJMIFZ-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-(3-hydroxyphenyl)carbamothioate
CID 130011052
[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 54156007
N-(3-tert-butylphenyl)-2-methoxyacetamide
CID 59139856
N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide
CID 2779949
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 58638812
(E)-N-(3-tert-butylphenyl)pent-2-enamide
CID 142913235
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
N-(3-tert-butylphenyl)-2-tritiobenzamide
CID 162779949
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911

Frequently Asked Questions

What is the IUPAC name of O-methyl N-(3-tert-butylphenyl)carbamothioate?
The IUPAC name of O-methyl N-(3-tert-butylphenyl)carbamothioate (CID 4091377) is O-methyl N-(3-tert-butylphenyl)carbamothioate.
What is the SMILES notation for O-methyl N-(3-tert-butylphenyl)carbamothioate?
The canonical SMILES for O-methyl N-(3-tert-butylphenyl)carbamothioate is COC(=S)Nc1cccc(C(C)(C)C)c1.
What is the InChIKey of O-methyl N-(3-tert-butylphenyl)carbamothioate?
The InChIKey is WIKJHSBQHJMIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-12(2,3)9-6-5-7-10(8-9)13-11(15)14-4/h5-8H,1-4H3,(H,13,15).
What are the key properties of O-methyl N-(3-tert-butylphenyl)carbamothioate?
O-methyl N-(3-tert-butylphenyl)carbamothioate has a molecular weight of 223.34 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-(3-tert-butylphenyl)carbamothioate is sourced from PubChem (CID 4091377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).