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

C23H18ClFN4O3S — CID 15955435

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2C#N)cc1Cl
InChIInChI=1S/C23H18ClFN4O3S/c1-31-20-11-21(32-2)19(10-16(20)24)29-23(33)28-18-8-7-14(9-13(18)12-26)27-22(30)15-5-3-4-6-17(15)25/h3-11H,1-2H3,(H,27,30)(H2,28,29,33)
InChIKeyAWCDXSJRQKVAKF-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.43
Rot. Bonds6

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

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide (PubChem CID 15955435) has the molecular formula C23H18ClFN4O3S and a molecular weight of 484.94 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
PubChem CID15955435
Molecular FormulaC23H18ClFN4O3S
Molecular Weight484.94 g/mol
Exact Mass484.08
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2C#N)cc1Cl
InChIInChI=1S/C23H18ClFN4O3S/c1-31-20-11-21(32-2)19(10-16(20)24)29-23(33)28-18-8-7-14(9-13(18)12-26)27-22(30)15-5-3-4-6-17(15)25/h3-11H,1-2H3,(H,27,30)(H2,28,29,33)
InChIKeyAWCDXSJRQKVAKF-UHFFFAOYSA-N
XLogP5.43
TPSA95.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 57056437
N-(5-chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide
CID 15954730
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
CID 15954708
N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 10299114
N-(5-chloro-2,4-dimethoxyphenyl)-2,5-difluorobenzamide
CID 17422602
2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide
CID 15955682
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904059
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide
CID 57279419
N-(5-chloro-2,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 772092

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide (CID 15955435) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide is COc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2C#N)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide?
The InChIKey is AWCDXSJRQKVAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3S/c1-31-20-11-21(32-2)19(10-16(20)24)29-23(33)28-18-8-7-14(9-13(18)12-26)27-22(30)15-5-3-4-6-17(15)25/h3-11H,1-2H3,(H,27,30)(H2,28,29,33).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide has a molecular weight of 484.94 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide is sourced from PubChem (CID 15955435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).