N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide

C17H18N2O2S — CID 17100458

IUPACN-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-12-7-6-10-14(15(12)21-2)16(20)19-17(22)18-11-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H2,18,19,20,22)
InChIKeyFJVWKUNYFQSTTN-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.81
Rot. Bonds4

About N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide

N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide (PubChem CID 17100458) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide
PubChem CID17100458
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-12-7-6-10-14(15(12)21-2)16(20)19-17(22)18-11-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H2,18,19,20,22)
InChIKeyFJVWKUNYFQSTTN-UHFFFAOYSA-N
XLogP2.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(benzylcarbamothioyl)-2-iodobenzamide
CID 2198373
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
N-[(2-iodophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1259324
N-(benzylcarbamothioyl)benzamide
CID 700976
2-methoxy-3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17099552
2-methoxy-3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 2995398
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1295574
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17100406
1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea
CID 7977743
N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide
CID 4954593
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide?
The IUPAC name of N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide (CID 17100458) is N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide?
The InChIKey is FJVWKUNYFQSTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12-7-6-10-14(15(12)21-2)16(20)19-17(22)18-11-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H2,18,19,20,22).
What are the key properties of N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide?
N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide has a molecular weight of 314.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17100458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).