N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide

C23H21ClFN3O3S — CID 10299114

IUPACN-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCOCCOc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl
InChIInChI=1S/C23H21ClFN3O3S/c1-30-12-13-31-21-11-10-17(14-19(21)24)28-23(32)27-16-8-6-15(7-9-16)26-22(29)18-4-2-3-5-20(18)25/h2-11,14H,12-13H2,1H3,(H,26,29)(H2,27,28,32)
InChIKeyBVTJJCYVXGLXHZ-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.57
Rot. Bonds8

About N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide

N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 10299114) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID10299114
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC NameN-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCOCCOc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl
InChIInChI=1S/C23H21ClFN3O3S/c1-30-12-13-31-21-11-10-17(14-19(21)24)28-23(32)27-16-8-6-15(7-9-16)26-22(29)18-4-2-3-5-20(18)25/h2-11,14H,12-13H2,1H3,(H,26,29)(H2,27,28,32)
InChIKeyBVTJJCYVXGLXHZ-UHFFFAOYSA-N
XLogP5.57
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethoxy)benzamide
CID 17355423
2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide
CID 15955682
2-fluoro-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 17340482
N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955499
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-(3-chloro-4-methylphenyl)-2-(2-methoxyethoxy)benzamide
CID 17355384
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 4958343
N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23095269
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 26159832
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 15955435
1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea
CID 8625148

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide (CID 10299114) is N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide is COCCOc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl.
What is the InChIKey of N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is BVTJJCYVXGLXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c1-30-12-13-31-21-11-10-17(14-19(21)24)28-23(32)27-16-8-6-15(7-9-16)26-22(29)18-4-2-3-5-20(18)25/h2-11,14H,12-13H2,1H3,(H,26,29)(H2,27,28,32).
What are the key properties of N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 473.96 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 10299114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).