2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide

C24H22ClN3O3S — CID 1338530

IUPAC2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIInChI=1S/C24H22ClN3O3S/c1-15(2)31-19-10-5-7-16(13-19)22(29)28-24(32)27-18-9-6-8-17(14-18)26-23(30)20-11-3-4-12-21(20)25/h3-15H,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyUTZNAYXFXZWBPE-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.51
Rot. Bonds6

About 2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide

2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide (PubChem CID 1338530) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide
PubChem CID1338530
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIInChI=1S/C24H22ClN3O3S/c1-15(2)31-19-10-5-7-16(13-19)22(29)28-24(32)27-18-9-6-8-17(14-18)26-23(30)20-11-3-4-12-21(20)25/h3-15H,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyUTZNAYXFXZWBPE-UHFFFAOYSA-N
XLogP5.51
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.51
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 2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide (CID 1338530) is 2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1.
What is the InChIKey of 2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide?
The InChIKey is UTZNAYXFXZWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-15(2)31-19-10-5-7-16(13-19)22(29)28-24(32)27-18-9-6-8-17(14-18)26-23(30)20-11-3-4-12-21(20)25/h3-15H,1-2H3,(H,26,30)(H2,27,28,29,32).
What are the key properties of 2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide?
2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide has a molecular weight of 467.98 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 1338530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).