N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide

C19H20ClFN2O2S — CID 4947158

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O2S/c1-2-3-6-11-25-17-8-5-4-7-14(17)18(24)23-19(26)22-13-9-10-16(21)15(20)12-13/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,22,23,24,26)
InChIKeyFIFWHANTHWGNHB-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.17
Rot. Bonds7

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide (PubChem CID 4947158) has the molecular formula C19H20ClFN2O2S and a molecular weight of 394.90 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
PubChem CID4947158
Molecular FormulaC19H20ClFN2O2S
Molecular Weight394.90 g/mol
Exact Mass394.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O2S/c1-2-3-6-11-25-17-8-5-4-7-14(17)18(24)23-19(26)22-13-9-10-16(21)15(20)12-13/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,22,23,24,26)
InChIKeyFIFWHANTHWGNHB-UHFFFAOYSA-N
XLogP5.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045856
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide (CID 4947158) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide?
The InChIKey is FIFWHANTHWGNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2S/c1-2-3-6-11-25-17-8-5-4-7-14(17)18(24)23-19(26)22-13-9-10-16(21)15(20)12-13/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,22,23,24,26).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide has a molecular weight of 394.90 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 4947158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).