N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide

C16H13ClFN3O3S — CID 4950488

IUPACN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
SMILESO=C(COc1ccc(Cl)cc1)NNC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C16H13ClFN3O3S/c17-10-5-7-11(8-6-10)24-9-14(22)20-21-16(25)19-15(23)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,20,22)(H2,19,21,23,25)
InChIKeyRYAVUOIEQIZHQJ-UHFFFAOYSA-N
MW381.82 g/mol
LogP2.19
Rot. Bonds4

About N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide

N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide (PubChem CID 4950488) has the molecular formula C16H13ClFN3O3S and a molecular weight of 381.82 g/mol. Its IUPAC name is N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
PubChem CID4950488
Molecular FormulaC16H13ClFN3O3S
Molecular Weight381.82 g/mol
Exact Mass381.04
IUPAC NameN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
SMILESO=C(COc1ccc(Cl)cc1)NNC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C16H13ClFN3O3S/c17-10-5-7-11(8-6-10)24-9-14(22)20-21-16(25)19-15(23)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,20,22)(H2,19,21,23,25)
InChIKeyRYAVUOIEQIZHQJ-UHFFFAOYSA-N
XLogP2.19
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 52.19
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

2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950468
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950501
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950518
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123140
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509342
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
2-fluoro-N'-[2-(4-iodophenoxy)acetyl]benzohydrazide
CID 55332310
2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3374060
2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231666

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide (CID 4950488) is N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide is O=C(COc1ccc(Cl)cc1)NNC(=S)NC(=O)c1ccccc1F.
What is the InChIKey of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
The InChIKey is RYAVUOIEQIZHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3S/c17-10-5-7-11(8-6-10)24-9-14(22)20-21-16(25)19-15(23)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,20,22)(H2,19,21,23,25).
What are the key properties of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide?
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide has a molecular weight of 381.82 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 4950488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).