O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate

C20H25NO2S — CID 139704675

IUPACO-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate
SMILESCOc1cccc(CN(C)C(=S)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C20H25NO2S/c1-20(2,3)16-9-11-17(12-10-16)23-19(24)21(4)14-15-7-6-8-18(13-15)22-5/h6-13H,14H2,1-5H3
InChIKeyFMVCHTASFDORHZ-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.79
Rot. Bonds4

About O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate

O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate (PubChem CID 139704675) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate.

Molecular Properties

Compound NameO-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate
PubChem CID139704675
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC NameO-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate
SMILESCOc1cccc(CN(C)C(=S)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C20H25NO2S/c1-20(2,3)16-9-11-17(12-10-16)23-19(24)21(4)14-15-7-6-8-18(13-15)22-5/h6-13H,14H2,1-5H3
InChIKeyFMVCHTASFDORHZ-UHFFFAOYSA-N
XLogP4.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea
CID 7944505
N-[(3-methoxyphenyl)methyl]-N-methylpropanimidamide
CID 63177552
3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 8768028
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929069
1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3686008
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
2-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78762272
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 59380951
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 116507613
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-N,2-dimethylbutanamide
CID 114290441

Frequently Asked Questions

What is the IUPAC name of O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate?
The IUPAC name of O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate (CID 139704675) is O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate.
What is the SMILES notation for O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate?
The canonical SMILES for O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate is COc1cccc(CN(C)C(=S)Oc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate?
The InChIKey is FMVCHTASFDORHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-20(2,3)16-9-11-17(12-10-16)23-19(24)21(4)14-15-7-6-8-18(13-15)22-5/h6-13H,14H2,1-5H3.
What are the key properties of O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate?
O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate has a molecular weight of 343.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate is sourced from PubChem (CID 139704675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).