methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate

C21H24N2O4S — CID 4935744

IUPACmethyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-4-7-14-27-16-12-10-15(11-13-16)19(24)23-21(28)22-18-9-6-5-8-17(18)20(25)26-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H2,22,23,24,28)
InChIKeyMFWIRAQKASBHOP-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.17
Rot. Bonds8

About methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate

methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 4935744) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
PubChem CID4935744
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-4-7-14-27-16-12-10-15(11-13-16)19(24)23-21(28)22-18-9-6-5-8-17(18)20(25)26-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H2,22,23,24,28)
InChIKeyMFWIRAQKASBHOP-UHFFFAOYSA-N
XLogP4.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
methyl 2-[(4-pentoxybenzoyl)amino]benzoate
CID 4935100
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate (CID 4935744) is methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate is CCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is MFWIRAQKASBHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-4-7-14-27-16-12-10-15(11-13-16)19(24)23-21(28)22-18-9-6-5-8-17(18)20(25)26-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H2,22,23,24,28).
What are the key properties of methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate?
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 400.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 4935744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).