N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide

C18H17ClFN3O3S — CID 4950468

IUPACN-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2F)cc(C)c1Cl
InChIInChI=1S/C18H17ClFN3O3S/c1-10-7-12(8-11(2)16(10)19)26-9-15(24)22-23-18(27)21-17(25)13-5-3-4-6-14(13)20/h3-8H,9H2,1-2H3,(H,22,24)(H2,21,23,25,27)
InChIKeyXZHDXPWRKPBQBY-UHFFFAOYSA-N
MW409.87 g/mol
LogP2.81
Rot. Bonds4

About N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide

N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide (PubChem CID 4950468) has the molecular formula C18H17ClFN3O3S and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
PubChem CID4950468
Molecular FormulaC18H17ClFN3O3S
Molecular Weight409.87 g/mol
Exact Mass409.07
IUPAC NameN-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2F)cc(C)c1Cl
InChIInChI=1S/C18H17ClFN3O3S/c1-10-7-12(8-11(2)16(10)19)26-9-15(24)22-23-18(27)21-17(25)13-5-3-4-6-14(13)20/h3-8H,9H2,1-2H3,(H,22,24)(H2,21,23,25,27)
InChIKeyXZHDXPWRKPBQBY-UHFFFAOYSA-N
XLogP2.81
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950501
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950518
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052094
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6123646
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3526161
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356149
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,6-difluorophenyl)acetamide
CID 112979011
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17113048

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide (CID 4950468) is N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide is Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2F)cc(C)c1Cl.
What is the InChIKey of N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
The InChIKey is XZHDXPWRKPBQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3S/c1-10-7-12(8-11(2)16(10)19)26-9-15(24)22-23-18(27)21-17(25)13-5-3-4-6-14(13)20/h3-8H,9H2,1-2H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide has a molecular weight of 409.87 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 4950468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).