N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide

C23H30N2O3S — CID 4950954

IUPACN-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2OCC)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-5-6-7-10-17-28-19-15-13-18(14-16-19)22(26)25-23(29)24-20-11-8-9-12-21(20)27-4-2/h8-9,11-16H,3-7,10,17H2,1-2H3,(H2,24,25,26,29)
InChIKeyFEDQLIDFFONWBW-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.56
Rot. Bonds11

About N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide

N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide (PubChem CID 4950954) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
PubChem CID4950954
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2OCC)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-5-6-7-10-17-28-19-15-13-18(14-16-19)22(26)25-23(29)24-20-11-8-9-12-21(20)27-4-2/h8-9,11-16H,3-7,10,17H2,1-2H3,(H2,24,25,26,29)
InChIKeyFEDQLIDFFONWBW-UHFFFAOYSA-N
XLogP5.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17113361
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934038
4-hexoxy-N-(2-methoxyphenyl)benzamide
CID 4933658
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide?
The IUPAC name of N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide (CID 4950954) is N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide?
The canonical SMILES for N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2OCC)cc1.
What is the InChIKey of N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide?
The InChIKey is FEDQLIDFFONWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-3-5-6-7-10-17-28-19-15-13-18(14-16-19)22(26)25-23(29)24-20-11-8-9-12-21(20)27-4-2/h8-9,11-16H,3-7,10,17H2,1-2H3,(H2,24,25,26,29).
What are the key properties of N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide?
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide has a molecular weight of 414.57 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide is sourced from PubChem (CID 4950954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).