N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide

C22H18Cl2FN3O3S — CID 3003713

IUPACN-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2Cl)cc1Cl
InChIInChI=1S/C22H18Cl2FN3O3S/c1-30-19-11-20(31-2)18(10-15(19)24)28-22(32)27-17-8-7-12(9-14(17)23)26-21(29)13-5-3-4-6-16(13)25/h3-11H,1-2H3,(H,26,29)(H2,27,28,32)
InChIKeyNPZHFWHOVNAVCF-UHFFFAOYSA-N
MW494.38 g/mol
LogP6.21
Rot. Bonds6

About N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide

N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 3003713) has the molecular formula C22H18Cl2FN3O3S and a molecular weight of 494.38 g/mol. Its IUPAC name is N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID3003713
Molecular FormulaC22H18Cl2FN3O3S
Molecular Weight494.38 g/mol
Exact Mass493.04
IUPAC NameN-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2Cl)cc1Cl
InChIInChI=1S/C22H18Cl2FN3O3S/c1-30-19-11-20(31-2)18(10-15(19)24)28-22(32)27-17-8-7-12(9-14(17)23)26-21(29)13-5-3-4-6-16(13)25/h3-11H,1-2H3,(H,26,29)(H2,27,28,32)
InChIKeyNPZHFWHOVNAVCF-UHFFFAOYSA-N
XLogP6.21
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 56.21
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 N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide (CID 3003713) is N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide is COc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2Cl)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is NPZHFWHOVNAVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O3S/c1-30-19-11-20(31-2)18(10-15(19)24)28-22(32)27-17-8-7-12(9-14(17)23)26-21(29)13-5-3-4-6-16(13)25/h3-11H,1-2H3,(H,26,29)(H2,27,28,32).
What are the key properties of N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 494.38 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 3003713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).