N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide

C16H15FN2O2S — CID 881380

IUPACN-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H15FN2O2S/c1-2-21-14-8-6-13(7-9-14)18-16(22)19-15(20)11-4-3-5-12(17)10-11/h3-10H,2H2,1H3,(H2,18,19,20,22)
InChIKeyQBTNIOZPWZWVIP-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.35
Rot. Bonds4

About N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide

N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide (PubChem CID 881380) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
PubChem CID881380
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC NameN-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H15FN2O2S/c1-2-21-14-8-6-13(7-9-14)18-16(22)19-15(20)11-4-3-5-12(17)10-11/h3-10H,2H2,1H3,(H2,18,19,20,22)
InChIKeyQBTNIOZPWZWVIP-UHFFFAOYSA-N
XLogP3.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
CID 881518
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629279
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2279604
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
4-[(4-ethoxybenzoyl)carbamothioylamino]-N-hydroxybenzamide
CID 172645991
4-ethoxy-N-[(4-hydroxyphenyl)carbamothioyl]benzamide
CID 4948819
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide (CID 881380) is N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide is CCOc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide?
The InChIKey is QBTNIOZPWZWVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-2-21-14-8-6-13(7-9-14)18-16(22)19-15(20)11-4-3-5-12(17)10-11/h3-10H,2H2,1H3,(H2,18,19,20,22).
What are the key properties of N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide?
N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide has a molecular weight of 318.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 881380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).