N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide

C20H22Cl2N2O2S — CID 4934038

IUPACN-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O2S/c1-2-3-4-5-13-26-15-11-9-14(10-12-15)19(25)24-20(27)23-17-8-6-7-16(21)18(17)22/h6-12H,2-5,13H2,1H3,(H2,23,24,25,27)
InChIKeyUFARLCRTMICFFH-UHFFFAOYSA-N
MW425.38 g/mol
LogP6.08
Rot. Bonds8

About N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide

N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide (PubChem CID 4934038) has the molecular formula C20H22Cl2N2O2S and a molecular weight of 425.38 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide
PubChem CID4934038
Molecular FormulaC20H22Cl2N2O2S
Molecular Weight425.38 g/mol
Exact Mass424.08
IUPAC NameN-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O2S/c1-2-3-4-5-13-26-15-11-9-14(10-12-15)19(25)24-20(27)23-17-8-6-7-16(21)18(17)22/h6-12H,2-5,13H2,1H3,(H2,23,24,25,27)
InChIKeyUFARLCRTMICFFH-UHFFFAOYSA-N
XLogP6.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 56.08
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-[(2,3-dichlorophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937480
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760855
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
4-(2-butoxyethoxy)-N-(2,3-dichlorophenyl)benzamide
CID 12771069
4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502378
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
CID 17174639

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide (CID 4934038) is N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide?
The InChIKey is UFARLCRTMICFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2S/c1-2-3-4-5-13-26-15-11-9-14(10-12-15)19(25)24-20(27)23-17-8-6-7-16(21)18(17)22/h6-12H,2-5,13H2,1H3,(H2,23,24,25,27).
What are the key properties of N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide?
N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide has a molecular weight of 425.38 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4934038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).