N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide

C23H27N3O4S — CID 4948794

IUPACN-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C23H27N3O4S/c1-2-13-30-20-12-6-4-10-18(20)22(28)26-23(31)25-19-11-5-3-9-17(19)21(27)24-15-16-8-7-14-29-16/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,24,27)(H2,25,26,28,31)
InChIKeyQRUDRBZYXXNTFT-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.51
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide

N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 4948794) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
PubChem CID4948794
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C23H27N3O4S/c1-2-13-30-20-12-6-4-10-18(20)22(28)26-23(31)25-19-11-5-3-9-17(19)21(27)24-15-16-8-7-14-29-16/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,24,27)(H2,25,26,28,31)
InChIKeyQRUDRBZYXXNTFT-UHFFFAOYSA-N
XLogP3.51
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350493
N-[[(2S)-oxolan-2-yl]methyl]-2-[(2-pentoxybenzoyl)amino]benzamide
CID 9232358
2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935508
2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4957114
N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide
CID 8544220
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
2-(3-methylbutoxy)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 9206236
2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202708
2-[[2-(2-methylpropoxy)benzoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4945492
2-[[2-(2-methylpropoxy)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 9206549
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 42427343
N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 4935553

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide (CID 4948794) is N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide is CCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is QRUDRBZYXXNTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-13-30-20-12-6-4-10-18(20)22(28)26-23(31)25-19-11-5-3-9-17(19)21(27)24-15-16-8-7-14-29-16/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 441.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4948794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).