cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate

C23H22N2O4S — CID 17128797

IUPACcyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
SMILESO=C(OC1CCCCC1)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C23H22N2O4S/c26-21(20-14-16-6-4-5-9-19(16)29-20)25-23(30)24-17-12-10-15(11-13-17)22(27)28-18-7-2-1-3-8-18/h4-6,9-14,18H,1-3,7-8H2,(H2,24,25,26,30)
InChIKeyYKKSBHXGHQUSGP-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.05
Rot. Bonds4

About cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate

cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate (PubChem CID 17128797) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namecyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
PubChem CID17128797
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Namecyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
SMILESO=C(OC1CCCCC1)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C23H22N2O4S/c26-21(20-14-16-6-4-5-9-19(16)29-20)25-23(30)24-17-12-10-15(11-13-17)22(27)28-18-7-2-1-3-8-18/h4-6,9-14,18H,1-3,7-8H2,(H2,24,25,26,30)
InChIKeyYKKSBHXGHQUSGP-UHFFFAOYSA-N
XLogP5.05
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.05
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

butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 2292185
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 17128785
phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 21041865
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1148416
N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786830
cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate
CID 19187732
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
The IUPAC name of cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate (CID 17128797) is cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate.
What is the SMILES notation for cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
The canonical SMILES for cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate is O=C(OC1CCCCC1)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
The InChIKey is YKKSBHXGHQUSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-21(20-14-16-6-4-5-9-19(16)29-20)25-23(30)24-17-12-10-15(11-13-17)22(27)28-18-7-2-1-3-8-18/h4-6,9-14,18H,1-3,7-8H2,(H2,24,25,26,30).
What are the key properties of cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate?
cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate has a molecular weight of 422.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 17128797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).