N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide

C19H22N2O2S — CID 4948645

IUPACN-(1-phenylethylcarbamothioyl)-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)NC(C)c1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-3-13-23-17-12-8-7-11-16(17)18(22)21-19(24)20-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H2,20,21,22,24)
InChIKeyAXMRPDYWHHKOTR-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.84
Rot. Bonds6

About N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide

N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide (PubChem CID 4948645) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide.

Molecular Properties

Compound NameN-(1-phenylethylcarbamothioyl)-2-propoxybenzamide
PubChem CID4948645
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-(1-phenylethylcarbamothioyl)-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)NC(C)c1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-3-13-23-17-12-8-7-11-16(17)18(22)21-19(24)20-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H2,20,21,22,24)
InChIKeyAXMRPDYWHHKOTR-UHFFFAOYSA-N
XLogP3.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.84
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

2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide
CID 9206226
2-methoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 2959068
2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
CID 1303945
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
2-[(2-butoxybenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 8766894
N-butan-2-yl-2-propoxybenzamide
CID 71581291
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583
3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 4959757
2-propoxy-N'-(2-propoxybenzoyl)benzohydrazide
CID 4948435
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045880
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948796

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide?
The IUPAC name of N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide (CID 4948645) is N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide.
What is the SMILES notation for N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide?
The canonical SMILES for N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide is CCCOc1ccccc1C(=O)NC(=S)NC(C)c1ccccc1.
What is the InChIKey of N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide?
The InChIKey is AXMRPDYWHHKOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-13-23-17-12-8-7-11-16(17)18(22)21-19(24)20-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H2,20,21,22,24).
What are the key properties of N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide?
N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide has a molecular weight of 342.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide is sourced from PubChem (CID 4948645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).