N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

C18H20N2O5S — CID 5172592

IUPACN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(C)ccc2O)cc(OC)c1OC
InChIInChI=1S/C18H20N2O5S/c1-10-5-6-13(21)12(7-10)19-18(26)20-17(22)11-8-14(23-2)16(25-4)15(9-11)24-3/h5-9,21H,1-4H3,(H2,19,20,22,26)
InChIKeyJAGGRBATHGAEBZ-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.85
Rot. Bonds5

About N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 5172592) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID5172592
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(C)ccc2O)cc(OC)c1OC
InChIInChI=1S/C18H20N2O5S/c1-10-5-6-13(21)12(7-10)19-18(26)20-17(22)11-8-14(23-2)16(25-4)15(9-11)24-3/h5-9,21H,1-4H3,(H2,19,20,22,26)
InChIKeyJAGGRBATHGAEBZ-UHFFFAOYSA-N
XLogP2.85
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2904785
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 885130
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 7325857
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121233
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361
2-ethoxy-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 4926717
N-(5-chloro-2-hydroxyphenyl)-3,4,5-trimethoxybenzamide
CID 835945
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (CID 5172592) is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2cc(C)ccc2O)cc(OC)c1OC.
What is the InChIKey of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is JAGGRBATHGAEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-10-5-6-13(21)12(7-10)19-18(26)20-17(22)11-8-14(23-2)16(25-4)15(9-11)24-3/h5-9,21H,1-4H3,(H2,19,20,22,26).
What are the key properties of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 376.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 5172592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).