N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide

C18H20N2O3S — CID 708448

IUPACN-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide
SMILESCOc1ccc(CCNC(=S)NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C18H20N2O3S/c1-22-15-9-8-13(12-16(15)23-2)10-11-19-18(24)20-17(21)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H2,19,20,21,24)
InChIKeyHBOMOQRMLGFXNB-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.55
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide

N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide (PubChem CID 708448) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide
PubChem CID708448
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide
SMILESCOc1ccc(CCNC(=S)NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C18H20N2O3S/c1-22-15-9-8-13(12-16(15)23-2)10-11-19-18(24)20-17(21)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H2,19,20,21,24)
InChIKeyHBOMOQRMLGFXNB-UHFFFAOYSA-N
XLogP2.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide (CID 708448) is N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide is COc1ccc(CCNC(=S)NC(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide?
The InChIKey is HBOMOQRMLGFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-22-15-9-8-13(12-16(15)23-2)10-11-19-18(24)20-17(21)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H2,19,20,21,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide has a molecular weight of 344.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide is sourced from PubChem (CID 708448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).