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

C19H22N2O4S — CID 1139114

IUPACN-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C19H22N2O4S/c1-11-6-7-12(2)14(8-11)20-19(26)21-18(22)13-9-15(23-3)17(25-5)16(10-13)24-4/h6-10H,1-5H3,(H2,20,21,22,26)
InChIKeyFVMCNPRXIYSQEM-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.46
Rot. Bonds5

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

N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 1139114) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID1139114
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C19H22N2O4S/c1-11-6-7-12(2)14(8-11)20-19(26)21-18(22)13-9-15(23-3)17(25-5)16(10-13)24-4/h6-10H,1-5H3,(H2,20,21,22,26)
InChIKeyFVMCNPRXIYSQEM-UHFFFAOYSA-N
XLogP3.46
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688510
N-[(3-fluoro-4-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2731090
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
3,4,5-trimethoxy-N-[[4-methyl-3-(2-phenylhydrazinyl)phenyl]carbamothioyl]benzamide
CID 88882873
N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1492388
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (CID 1139114) is N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2cc(C)ccc2C)cc(OC)c1OC.
What is the InChIKey of N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is FVMCNPRXIYSQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-11-6-7-12(2)14(8-11)20-19(26)21-18(22)13-9-15(23-3)17(25-5)16(10-13)24-4/h6-10H,1-5H3,(H2,20,21,22,26).
What are the key properties of N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 374.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1139114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).