N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide

C23H28N2O3S — CID 17113361

IUPACN-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1ccc(OCCCCC)cc1
InChIInChI=1S/C23H28N2O3S/c1-4-5-8-15-27-19-13-11-18(12-14-19)22(26)25-23(29)24-20-9-6-7-10-21(20)28-16-17(2)3/h6-7,9-14H,2,4-5,8,15-16H2,1,3H3,(H2,24,25,26,29)
InChIKeyMWYJHVYARBXLBN-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.34
Rot. Bonds10

About N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide

N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide (PubChem CID 17113361) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
PubChem CID17113361
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC NameN-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1ccc(OCCCCC)cc1
InChIInChI=1S/C23H28N2O3S/c1-4-5-8-15-27-19-13-11-18(12-14-19)22(26)25-23(29)24-20-9-6-7-10-21(20)28-16-17(2)3/h6-7,9-14H,2,4-5,8,15-16H2,1,3H3,(H2,24,25,26,29)
InChIKeyMWYJHVYARBXLBN-UHFFFAOYSA-N
XLogP5.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113365
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177776
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
4-(2-methoxyethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131623
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54821930
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide (CID 17113361) is N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide is C=C(C)COc1ccccc1NC(=S)NC(=O)c1ccc(OCCCCC)cc1.
What is the InChIKey of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide?
The InChIKey is MWYJHVYARBXLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-4-5-8-15-27-19-13-11-18(12-14-19)22(26)25-23(29)24-20-9-6-7-10-21(20)28-16-17(2)3/h6-7,9-14H,2,4-5,8,15-16H2,1,3H3,(H2,24,25,26,29).
What are the key properties of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide?
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide has a molecular weight of 412.56 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 17113361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).