N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide

C23H27N3O4S — CID 17202715

IUPACN-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C23H27N3O4S/c1-15(2)30-19-9-4-7-17(13-19)22(28)26-23(31)25-18-8-3-6-16(12-18)21(27)24-14-20-10-5-11-29-20/h3-4,6-9,12-13,15,20H,5,10-11,14H2,1-2H3,(H,24,27)(H2,25,26,28,31)
InChIKeyKSWDBXNVRMEYCI-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.51
Rot. Bonds7

About N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide

N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide (PubChem CID 17202715) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
PubChem CID17202715
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C23H27N3O4S/c1-15(2)30-19-9-4-7-17(13-19)22(28)26-23(31)25-18-8-3-6-16(12-18)21(27)24-14-20-10-5-11-29-20/h3-4,6-9,12-13,15,20H,5,10-11,14H2,1-2H3,(H,24,27)(H2,25,26,28,31)
InChIKeyKSWDBXNVRMEYCI-UHFFFAOYSA-N
XLogP3.51
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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

N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)amino]benzamide
CID 17202413
3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42580174
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202643
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427599
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
1-N-(oxolan-2-ylmethyl)-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109053079
N-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 42579611
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide (CID 17202715) is N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is KSWDBXNVRMEYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-15(2)30-19-9-4-7-17(13-19)22(28)26-23(31)25-18-8-3-6-16(12-18)21(27)24-14-20-10-5-11-29-20/h3-4,6-9,12-13,15,20H,5,10-11,14H2,1-2H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 441.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17202715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).