N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide

C18H20N2O3S — CID 884841

IUPACN-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2cc(C)c(C)cc2O)c1
InChIInChI=1S/C18H20N2O3S/c1-11-5-4-6-14(7-11)23-10-17(22)20-18(24)19-15-8-12(2)13(3)9-16(15)21/h4-9,21H,10H2,1-3H3,(H2,19,20,22,24)
InChIKeyBJEFPNRJYQHBTL-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.21
Rot. Bonds4

About N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide

N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 884841) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
PubChem CID884841
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2cc(C)c(C)cc2O)c1
InChIInChI=1S/C18H20N2O3S/c1-11-5-4-6-14(7-11)23-10-17(22)20-18(24)19-15-8-12(2)13(3)9-16(15)21/h4-9,21H,10H2,1-3H3,(H2,19,20,22,24)
InChIKeyBJEFPNRJYQHBTL-UHFFFAOYSA-N
XLogP3.21
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.21
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-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 2904906
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 920459
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
N-(4,5-dimethoxy-2-methylphenyl)-2-(3-methylphenoxy)acetamide
CID 26209437
N-[(3,4-dimethylphenyl)carbamothioyl]-2-(3-methoxyphenoxy)acetamide
CID 3877671
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 1334038
N-[(2,5-dimethylphenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 922742

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 884841) is N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2cc(C)c(C)cc2O)c1.
What is the InChIKey of N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is BJEFPNRJYQHBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11-5-4-6-14(7-11)23-10-17(22)20-18(24)19-15-8-12(2)13(3)9-16(15)21/h4-9,21H,10H2,1-3H3,(H2,19,20,22,24).
What are the key properties of N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 344.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 884841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).