N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide

C23H23N3O4S — CID 28638586

IUPACN-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C23H23N3O4S/c1-2-13-29-19-11-7-17(8-12-19)22(28)26-23(31)25-18-9-5-16(6-10-18)21(27)24-15-20-4-3-14-30-20/h3-12,14H,2,13,15H2,1H3,(H,24,27)(H2,25,26,28,31)
InChIKeyQZDJLIOVXQSCBW-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.13
Rot. Bonds8

About N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide

N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 28638586) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
PubChem CID28638586
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C23H23N3O4S/c1-2-13-29-19-11-7-17(8-12-19)22(28)26-23(31)25-18-9-5-16(6-10-18)21(27)24-15-20-4-3-14-30-20/h3-12,14H,2,13,15H2,1H3,(H,24,27)(H2,25,26,28,31)
InChIKeyQZDJLIOVXQSCBW-UHFFFAOYSA-N
XLogP4.13
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
N-(furan-2-ylmethylcarbamothioyl)-4-hexoxybenzamide
CID 4934073
N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
CID 4950958
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28638591
N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide
CID 28638533
N-(furan-2-ylmethyl)-4-(2-methoxyethoxy)benzamide
CID 15943207
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
4-[[2-(4-butoxyanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54820132
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-propoxybenzamide
CID 18118956
N-(furan-2-ylmethyl)-4-heptoxybenzamide
CID 3131904
N-(furan-2-ylmethyl)-4-[[2-[4-(2-methoxyethoxy)anilino]acetyl]amino]benzamide
CID 54822273
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 28638553

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide (CID 28638586) is N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCc3ccco3)cc2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is QZDJLIOVXQSCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-2-13-29-19-11-7-17(8-12-19)22(28)26-23(31)25-18-9-5-16(6-10-18)21(27)24-15-20-4-3-14-30-20/h3-12,14H,2,13,15H2,1H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide?
N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 437.52 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 28638586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).