N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide

C22H17ClFN3O3S — CID 1318928

IUPACN-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H17ClFN3O3S/c1-30-19-12-13(25-22(31)27-21(29)15-7-3-5-9-17(15)24)10-11-18(19)26-20(28)14-6-2-4-8-16(14)23/h2-12H,1H3,(H,26,28)(H2,25,27,29,31)
InChIKeyVMWMTKVOYNTKHD-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.87
Rot. Bonds5

About N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide

N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide (PubChem CID 1318928) has the molecular formula C22H17ClFN3O3S and a molecular weight of 457.91 g/mol. Its IUPAC name is N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide
PubChem CID1318928
Molecular FormulaC22H17ClFN3O3S
Molecular Weight457.91 g/mol
Exact Mass457.07
IUPAC NameN-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H17ClFN3O3S/c1-30-19-12-13(25-22(31)27-21(29)15-7-3-5-9-17(15)24)10-11-18(19)26-20(28)14-6-2-4-8-16(14)23/h2-12H,1H3,(H,26,28)(H2,25,27,29,31)
InChIKeyVMWMTKVOYNTKHD-UHFFFAOYSA-N
XLogP4.87
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.87
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 N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide (CID 1318928) is N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide is COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is VMWMTKVOYNTKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O3S/c1-30-19-12-13(25-22(31)27-21(29)15-7-3-5-9-17(15)24)10-11-18(19)26-20(28)14-6-2-4-8-16(14)23/h2-12H,1H3,(H,26,28)(H2,25,27,29,31).
What are the key properties of N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide?
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 457.91 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 1318928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).