N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide

C17H18N2O3S — CID 4955357

IUPACN-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
SMILESCNC(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C17H18N2O3S/c1-18-17(23)19-16(20)13-6-5-9-15(12-13)22-11-10-21-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19,20,23)
InChIKeyDGJIGHLKBDZTRB-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.38
Rot. Bonds6

About N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide

N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955357) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
PubChem CID4955357
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
SMILESCNC(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C17H18N2O3S/c1-18-17(23)19-16(20)13-6-5-9-15(12-13)22-11-10-21-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19,20,23)
InChIKeyDGJIGHLKBDZTRB-UHFFFAOYSA-N
XLogP2.38
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383
N-(butylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17143039
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955441
N-(diethylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955234
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762

Frequently Asked Questions

What is the IUPAC name of N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide (CID 4955357) is N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide is CNC(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide?
The InChIKey is DGJIGHLKBDZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-18-17(23)19-16(20)13-6-5-9-15(12-13)22-11-10-21-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19,20,23).
What are the key properties of N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide?
N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide has a molecular weight of 330.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).