N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide

C20H24N2O2S — CID 1346607

IUPACN-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc1C
InChIInChI=1S/C20H24N2O2S/c1-12-6-7-14(10-13(12)2)18(24)22-19(25)21-16-11-15(20(3,4)5)8-9-17(16)23/h6-11,23H,1-5H3,(H2,21,22,24,25)
InChIKeyUXETVZRJGFDJIM-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.43
Rot. Bonds2

About N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide

N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 1346607) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
PubChem CID1346607
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc1C
InChIInChI=1S/C20H24N2O2S/c1-12-6-7-14(10-13(12)2)18(24)22-19(25)21-16-11-15(20(3,4)5)8-9-17(16)23/h6-11,23H,1-5H3,(H2,21,22,24,25)
InChIKeyUXETVZRJGFDJIM-UHFFFAOYSA-N
XLogP4.43
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-3,4-dimethylbenzamide
CID 51573262
N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 2905077
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide
CID 56600775
N-(5-tert-butyl-2-hydroxyphenyl)-3-fluoro-4-methylbenzamide
CID 27673068
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121233
3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980514
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803
N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 888847
N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide
CID 29265235
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide (CID 1346607) is N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc1C.
What is the InChIKey of N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is UXETVZRJGFDJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-12-6-7-14(10-13(12)2)18(24)22-19(25)21-16-11-15(20(3,4)5)8-9-17(16)23/h6-11,23H,1-5H3,(H2,21,22,24,25).
What are the key properties of N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide?
N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 356.49 g/mol, XLogP of 4.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 1346607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).