2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate

C17H18N2O4S — CID 19187791

IUPAC2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C17H18N2O4S/c1-11(2)10-23-16(21)12-5-7-13(8-6-12)18-17(24)19-15(20)14-4-3-9-22-14/h3-9,11H,10H2,1-2H3,(H2,18,19,20,24)
InChIKeyYSHJTRGRFGYFOH-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.22
Rot. Bonds5

About 2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate

2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate (PubChem CID 19187791) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
PubChem CID19187791
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C17H18N2O4S/c1-11(2)10-23-16(21)12-5-7-13(8-6-12)18-17(24)19-15(20)14-4-3-9-22-14/h3-9,11H,10H2,1-2H3,(H2,18,19,20,24)
InChIKeyYSHJTRGRFGYFOH-UHFFFAOYSA-N
XLogP3.22
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 6945375
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 4945828
[2-(methylamino)-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 8909209
N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17233679
N-[4-(1-methoxypropan-2-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 51219141
2-(dimethylamino)ethyl 4-(furan-2-carbonylamino)benzoate
CID 17296731
2-methylpropyl N-(furan-2-carbonyl)-N'-(3-methylbutyl)carbamimidate
CID 7297610
2-methylpropyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 732519
ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate
CID 45076855
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17199178

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate?
The IUPAC name of 2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate (CID 19187791) is 2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate.
What is the SMILES notation for 2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate?
The canonical SMILES for 2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate is CC(C)COC(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1.
What is the InChIKey of 2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate?
The InChIKey is YSHJTRGRFGYFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-11(2)10-23-16(21)12-5-7-13(8-6-12)18-17(24)19-15(20)14-4-3-9-22-14/h3-9,11H,10H2,1-2H3,(H2,18,19,20,24).
What are the key properties of 2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate?
2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate has a molecular weight of 346.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 19187791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).