N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide

C19H22N2O3S — CID 2905077

IUPACN-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc1
InChIInChI=1S/C19H22N2O3S/c1-19(2,3)13-7-10-16(22)15(11-13)20-18(25)21-17(23)12-5-8-14(24-4)9-6-12/h5-11,22H,1-4H3,(H2,20,21,23,25)
InChIKeyPLCOHNPCYXIEJY-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.83
Rot. Bonds3

About N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide

N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 2905077) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
PubChem CID2905077
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc1
InChIInChI=1S/C19H22N2O3S/c1-19(2,3)13-7-10-16(22)15(11-13)20-18(25)21-17(23)12-5-8-14(24-4)9-6-12/h5-11,22H,1-4H3,(H2,20,21,23,25)
InChIKeyPLCOHNPCYXIEJY-UHFFFAOYSA-N
XLogP3.83
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1346607
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1346146
4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide
CID 56600775
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 17100277
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N-(tert-butylcarbamothioyl)-4-methoxybenzamide
CID 920636
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 7325857
N-(5-tert-butyl-2-hydroxyphenyl)-4-ethoxybenzamide
CID 27672955
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 23741480
4-tert-butyl-2-(4-methoxyanilino)phenol
CID 50924521
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
N,N'-bis(5-tert-butyl-2-hydroxyphenyl)oxamide
CID 10524086

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide (CID 2905077) is N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc1.
What is the InChIKey of N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is PLCOHNPCYXIEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-19(2,3)13-7-10-16(22)15(11-13)20-18(25)21-17(23)12-5-8-14(24-4)9-6-12/h5-11,22H,1-4H3,(H2,20,21,23,25).
What are the key properties of N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide has a molecular weight of 358.46 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 2905077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).