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

C20H15ClFN3O2S — CID 15955717

IUPACN-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(O)cc(Cl)c2)cc1)c1ccccc1F
InChIInChI=1S/C20H15ClFN3O2S/c21-12-9-15(11-16(26)10-12)25-20(28)24-14-7-5-13(6-8-14)23-19(27)17-3-1-2-4-18(17)22/h1-11,26H,(H,23,27)(H2,24,25,28)
InChIKeyMRWRININGHYNKS-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.25
Rot. Bonds4

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

N-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 15955717) has the molecular formula C20H15ClFN3O2S and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID15955717
Molecular FormulaC20H15ClFN3O2S
Molecular Weight415.88 g/mol
Exact Mass415.06
IUPAC NameN-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(O)cc(Cl)c2)cc1)c1ccccc1F
InChIInChI=1S/C20H15ClFN3O2S/c21-12-9-15(11-16(26)10-12)25-20(28)24-14-7-5-13(6-8-14)23-19(27)17-3-1-2-4-18(17)22/h1-11,26H,(H,23,27)(H2,24,25,28)
InChIKeyMRWRININGHYNKS-UHFFFAOYSA-N
XLogP5.25
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide (CID 15955717) is N-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide is O=C(Nc1ccc(NC(=S)Nc2cc(O)cc(Cl)c2)cc1)c1ccccc1F.
What is the InChIKey of N-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is MRWRININGHYNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S/c21-12-9-15(11-16(26)10-12)25-20(28)24-14-7-5-13(6-8-14)23-19(27)17-3-1-2-4-18(17)22/h1-11,26H,(H,23,27)(H2,24,25,28).
What are the key properties of N-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 415.88 g/mol, XLogP of 5.25, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-5-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 15955717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).