N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide

C24H19ClN4OS — CID 89113603

IUPACN-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=S)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)c1
InChIInChI=1S/C24H19ClN4OS/c1-15(30)27-17-6-4-7-18(13-17)28-24(31)29-19-9-10-22(25)21(14-19)23-20-8-3-2-5-16(20)11-12-26-23/h2-14H,1H3,(H,27,30)(H2,28,29,31)
InChIKeyXUORLXHARPLETJ-UHFFFAOYSA-N
MW446.96 g/mol
LogP6.32
Rot. Bonds4

About N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide

N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide (PubChem CID 89113603) has the molecular formula C24H19ClN4OS and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide
PubChem CID89113603
Molecular FormulaC24H19ClN4OS
Molecular Weight446.96 g/mol
Exact Mass446.10
IUPAC NameN-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=S)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)c1
InChIInChI=1S/C24H19ClN4OS/c1-15(30)27-17-6-4-7-18(13-17)28-24(31)29-19-9-10-22(25)21(14-19)23-20-8-3-2-5-16(20)11-12-26-23/h2-14H,1H3,(H,27,30)(H2,28,29,31)
InChIKeyXUORLXHARPLETJ-UHFFFAOYSA-N
XLogP6.32
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide (CID 89113603) is N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide is CC(=O)Nc1cccc(NC(=S)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)c1.
What is the InChIKey of N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide?
The InChIKey is XUORLXHARPLETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4OS/c1-15(30)27-17-6-4-7-18(13-17)28-24(31)29-19-9-10-22(25)21(14-19)23-20-8-3-2-5-16(20)11-12-26-23/h2-14H,1H3,(H,27,30)(H2,28,29,31).
What are the key properties of N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide?
N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide has a molecular weight of 446.96 g/mol, XLogP of 6.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 89113603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).