N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide

C20H21N3O3S — CID 137156664

IUPACN-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCc1ccc2oc(-c3cc(NC(=S)NC(=O)C(C)(C)C)ccc3O)nc2c1
InChIInChI=1S/C20H21N3O3S/c1-11-5-8-16-14(9-11)22-17(26-16)13-10-12(6-7-15(13)24)21-19(27)23-18(25)20(2,3)4/h5-10,24H,1-4H3,(H2,21,23,25,27)
InChIKeyIDFQDVDMFFFGIR-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.37
Rot. Bonds2

About N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide

N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 137156664) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide
PubChem CID137156664
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCc1ccc2oc(-c3cc(NC(=S)NC(=O)C(C)(C)C)ccc3O)nc2c1
InChIInChI=1S/C20H21N3O3S/c1-11-5-8-16-14(9-11)22-17(26-16)13-10-12(6-7-15(13)24)21-19(27)23-18(25)20(2,3)4/h5-10,24H,1-4H3,(H2,21,23,25,27)
InChIKeyIDFQDVDMFFFGIR-UHFFFAOYSA-N
XLogP4.37
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 136794414
4-fluoro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1336021
3-chloro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496933
2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 17099835
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3598182
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide
CID 137156685
4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775814
N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 135745221
3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide
CID 135718120
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656
2-(2,4-dimethylphenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 135843357
5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 135775823

Frequently Asked Questions

What is the IUPAC name of N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide (CID 137156664) is N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide is Cc1ccc2oc(-c3cc(NC(=S)NC(=O)C(C)(C)C)ccc3O)nc2c1.
What is the InChIKey of N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is IDFQDVDMFFFGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11-5-8-16-14(9-11)22-17(26-16)13-10-12(6-7-15(13)24)21-19(27)23-18(25)20(2,3)4/h5-10,24H,1-4H3,(H2,21,23,25,27).
What are the key properties of N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide?
N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 383.47 g/mol, XLogP of 4.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 137156664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).