N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide

C18H20FN3OS — CID 881518

IUPACN-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C18H20FN3OS/c1-3-22(4-2)16-10-8-15(9-11-16)20-18(24)21-17(23)13-6-5-7-14(19)12-13/h5-12H,3-4H2,1-2H3,(H2,20,21,23,24)
InChIKeyZVNALIGEZLJQPC-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.80
Rot. Bonds5

About N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide

N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide (PubChem CID 881518) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
PubChem CID881518
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC NameN-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C18H20FN3OS/c1-3-22(4-2)16-10-8-15(9-11-16)20-18(24)21-17(23)13-6-5-7-14(19)12-13/h5-12H,3-4H2,1-2H3,(H2,20,21,23,24)
InChIKeyZVNALIGEZLJQPC-UHFFFAOYSA-N
XLogP3.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 881380
N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2279604
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28687153
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4629597
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide
CID 23096267
N-[4-(diethylamino)phenyl]-3-methylbenzamide
CID 835431
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1295574
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3274065

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide (CID 881518) is N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide?
The InChIKey is ZVNALIGEZLJQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-3-22(4-2)16-10-8-15(9-11-16)20-18(24)21-17(23)13-6-5-7-14(19)12-13/h5-12H,3-4H2,1-2H3,(H2,20,21,23,24).
What are the key properties of N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide?
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide has a molecular weight of 345.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 881518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).