N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide

C21H17ClFN3OS — CID 15955540

IUPACN-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)NCc2cccc(Cl)c2)cc1)c1ccccc1F
InChIInChI=1S/C21H17ClFN3OS/c22-15-5-3-4-14(12-15)13-24-21(28)26-17-10-8-16(9-11-17)25-20(27)18-6-1-2-7-19(18)23/h1-12H,13H2,(H,25,27)(H2,24,26,28)
InChIKeyRAEFYYFFJDZYEY-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.22
Rot. Bonds5

About N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide

N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 15955540) has the molecular formula C21H17ClFN3OS and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID15955540
Molecular FormulaC21H17ClFN3OS
Molecular Weight413.91 g/mol
Exact Mass413.08
IUPAC NameN-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)NCc2cccc(Cl)c2)cc1)c1ccccc1F
InChIInChI=1S/C21H17ClFN3OS/c22-15-5-3-4-14(12-15)13-24-21(28)26-17-10-8-16(9-11-17)25-20(27)18-6-1-2-7-19(18)23/h1-12H,13H2,(H,25,27)(H2,24,26,28)
InChIKeyRAEFYYFFJDZYEY-UHFFFAOYSA-N
XLogP5.22
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea
CID 8669047
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548
N-(3-chlorophenyl)-2-fluorobenzamide
CID 531935
5-chloro-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 9079628
N-[2-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 844160
N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955562
1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid
CID 141023446
N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955740
N-[(3-chlorophenyl)methyl]-2-hydroxybenzamide
CID 18105910
4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid
CID 59047862
N-[(3-chlorophenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104916625
2-chloro-N-[(3-chlorophenyl)methyl]-6-fluorobenzamide
CID 2679700

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide (CID 15955540) is N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide is O=C(Nc1ccc(NC(=S)NCc2cccc(Cl)c2)cc1)c1ccccc1F.
What is the InChIKey of N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is RAEFYYFFJDZYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3OS/c22-15-5-3-4-14(12-15)13-24-21(28)26-17-10-8-16(9-11-17)25-20(27)18-6-1-2-7-19(18)23/h1-12H,13H2,(H,25,27)(H2,24,26,28).
What are the key properties of N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 413.91 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 15955540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).