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

C20H22N2O4S — CID 4941481

IUPACmethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-4-13-26-17-8-6-5-7-16(17)18(23)22-20(27)21-15-11-9-14(10-12-15)19(24)25-2/h5-12H,3-4,13H2,1-2H3,(H2,21,22,23,27)
InChIKeyMGRWPLGZZFWZAG-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.78
Rot. Bonds7

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

methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 4941481) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
PubChem CID4941481
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-4-13-26-17-8-6-5-7-16(17)18(23)22-20(27)21-15-11-9-14(10-12-15)19(24)25-2/h5-12H,3-4,13H2,1-2H3,(H2,21,22,23,27)
InChIKeyMGRWPLGZZFWZAG-UHFFFAOYSA-N
XLogP3.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.78
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

ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17355916
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17340036
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17199737
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate (CID 4941481) is methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate is CCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is MGRWPLGZZFWZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-4-13-26-17-8-6-5-7-16(17)18(23)22-20(27)21-15-11-9-14(10-12-15)19(24)25-2/h5-12H,3-4,13H2,1-2H3,(H2,21,22,23,27).
What are the key properties of methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate?
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 386.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 4941481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).