3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide

C20H23ClN2O2S — CID 17094914

IUPAC3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H23ClN2O2S/c1-2-3-4-5-12-25-18-11-7-10-17(14-18)22-20(26)23-19(24)15-8-6-9-16(21)13-15/h6-11,13-14H,2-5,12H2,1H3,(H2,22,23,24,26)
InChIKeyIXHPFMNCNCKCFC-UHFFFAOYSA-N
MW390.94 g/mol
LogP5.43
Rot. Bonds8

About 3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide

3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide (PubChem CID 17094914) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide
PubChem CID17094914
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H23ClN2O2S/c1-2-3-4-5-12-25-18-11-7-10-17(14-18)22-20(26)23-19(24)15-8-6-9-16(21)13-15/h6-11,13-14H,2-5,12H2,1H3,(H2,22,23,24,26)
InChIKeyIXHPFMNCNCKCFC-UHFFFAOYSA-N
XLogP5.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.94
LogP ≤ 55.43
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

3-chloro-N-(3-hexoxyphenyl)benzamide
CID 17094792
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177790
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide (CID 17094914) is 3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide is CCCCCCOc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide?
The InChIKey is IXHPFMNCNCKCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-2-3-4-5-12-25-18-11-7-10-17(14-18)22-20(26)23-19(24)15-8-6-9-16(21)13-15/h6-11,13-14H,2-5,12H2,1H3,(H2,22,23,24,26).
What are the key properties of 3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide?
3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide has a molecular weight of 390.94 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17094914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).