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

C17H18N2O4S — CID 885130

IUPACN-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2O)cc1OC
InChIInChI=1S/C17H18N2O4S/c1-10-4-6-12(13(20)8-10)18-17(24)19-16(21)11-5-7-14(22-2)15(9-11)23-3/h4-9,20H,1-3H3,(H2,18,19,21,24)
InChIKeySXJHAGKKPZRYRA-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.84
Rot. Bonds4

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

N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 885130) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide
PubChem CID885130
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2O)cc1OC
InChIInChI=1S/C17H18N2O4S/c1-10-4-6-12(13(20)8-10)18-17(24)19-16(21)11-5-7-14(22-2)15(9-11)23-3/h4-9,20H,1-3H3,(H2,18,19,21,24)
InChIKeySXJHAGKKPZRYRA-UHFFFAOYSA-N
XLogP2.84
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-4-methylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954654
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
CID 884998
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54784411
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1259259
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
N-(2-amino-4-methylphenyl)-3,4-dimethoxybenzamide
CID 28866924

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide (CID 885130) is N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2O)cc1OC.
What is the InChIKey of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide?
The InChIKey is SXJHAGKKPZRYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-4-6-12(13(20)8-10)18-17(24)19-16(21)11-5-7-14(22-2)15(9-11)23-3/h4-9,20H,1-3H3,(H2,18,19,21,24).
What are the key properties of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide?
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide has a molecular weight of 346.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 885130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).