3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide

C19H20ClN3O3S — CID 1307654

IUPAC3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CC)cc2)cc1Cl
InChIInChI=1S/C19H20ClN3O3S/c1-3-17(24)23-19(27)22-14-8-6-13(7-9-14)21-18(25)12-5-10-16(26-4-2)15(20)11-12/h5-11H,3-4H2,1-2H3,(H,21,25)(H2,22,23,24,27)
InChIKeyOQQULOSVFDZJMO-UHFFFAOYSA-N
MW405.91 g/mol
LogP4.21
Rot. Bonds6

About 3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide

3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide (PubChem CID 1307654) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
PubChem CID1307654
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CC)cc2)cc1Cl
InChIInChI=1S/C19H20ClN3O3S/c1-3-17(24)23-19(27)22-14-8-6-13(7-9-14)21-18(25)12-5-10-16(26-4-2)15(20)11-12/h5-11H,3-4H2,1-2H3,(H,21,25)(H2,22,23,24,27)
InChIKeyOQQULOSVFDZJMO-UHFFFAOYSA-N
XLogP4.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide (CID 1307654) is 3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide is CCOc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CC)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
The InChIKey is OQQULOSVFDZJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-3-17(24)23-19(27)22-14-8-6-13(7-9-14)21-18(25)12-5-10-16(26-4-2)15(20)11-12/h5-11H,3-4H2,1-2H3,(H,21,25)(H2,22,23,24,27).
What are the key properties of 3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide has a molecular weight of 405.91 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 1307654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).