3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C18H25N3O3S — CID 42427599

IUPAC3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C18H25N3O3S/c1-18(2,3)16(23)21-17(25)20-13-7-4-6-12(10-13)15(22)19-11-14-8-5-9-24-14/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,19,22)(H2,20,21,23,25)/t14-/m0/s1
InChIKeyQKHVZPLOTVTING-AWEZNQCLSA-N
MW363.48 g/mol
LogP2.45
Rot. Bonds4

About 3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 42427599) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID42427599
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C18H25N3O3S/c1-18(2,3)16(23)21-17(25)20-13-7-4-6-12(10-13)15(22)19-11-14-8-5-9-24-14/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,19,22)(H2,20,21,23,25)/t14-/m0/s1
InChIKeyQKHVZPLOTVTING-AWEZNQCLSA-N
XLogP2.45
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202643
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202715
3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42580174
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780
N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
N-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 42579611
2-bromo-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202635
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202638
3-(cyclopropanecarbonylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202280

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 42427599) is 3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)NC[C@@H]2CCCO2)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is QKHVZPLOTVTING-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-18(2,3)16(23)21-17(25)20-13-7-4-6-12(10-13)15(22)19-11-14-8-5-9-24-14/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,19,22)(H2,20,21,23,25)/t14-/m0/s1.
What are the key properties of 3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 363.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 42427599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).