4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

C19H19ClN2O3S — CID 4958006

IUPAC4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3S/c20-14-5-3-13(4-6-14)18(23)22-19(26)21-15-7-9-16(10-8-15)25-12-17-2-1-11-24-17/h3-10,17H,1-2,11-12H2,(H2,21,22,23,26)
InChIKeyOXHOAQVSWLCXFZ-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.02
Rot. Bonds5

About 4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 4958006) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
PubChem CID4958006
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3S/c20-14-5-3-13(4-6-14)18(23)22-19(26)21-15-7-9-16(10-8-15)25-12-17-2-1-11-24-17/h3-10,17H,1-2,11-12H2,(H2,21,22,23,26)
InChIKeyOXHOAQVSWLCXFZ-UHFFFAOYSA-N
XLogP4.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141640
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
3,5-dinitro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958009
2-(4-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 9295205
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
4-(2-methoxyethoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 40796712
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (CID 4958006) is 4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is OXHOAQVSWLCXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c20-14-5-3-13(4-6-14)18(23)22-19(26)21-15-7-9-16(10-8-15)25-12-17-2-1-11-24-17/h3-10,17H,1-2,11-12H2,(H2,21,22,23,26).
What are the key properties of 4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 390.89 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4958006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).