N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide

C23H23N3O3S — CID 17200195

IUPACN-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccco3)c2)cc1
InChIInChI=1S/C23H23N3O3S/c1-15(2)16-8-10-17(11-9-16)22(28)26-23(30)25-19-6-3-5-18(13-19)21(27)24-14-20-7-4-12-29-20/h3-13,15H,14H2,1-2H3,(H,24,27)(H2,25,26,28,30)
InChIKeyIAJDGVDAROKGRF-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.46
Rot. Bonds6

About N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide

N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide (PubChem CID 17200195) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
PubChem CID17200195
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccco3)c2)cc1
InChIInChI=1S/C23H23N3O3S/c1-15(2)16-8-10-17(11-9-16)22(28)26-23(30)25-19-6-3-5-18(13-19)21(27)24-14-20-7-4-12-29-20/h3-13,15H,14H2,1-2H3,(H,24,27)(H2,25,26,28,30)
InChIKeyIAJDGVDAROKGRF-UHFFFAOYSA-N
XLogP4.46
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17200115
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17200121
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43887006
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458
N-(furan-2-ylmethyl)-4-(phenylcarbamothioylamino)benzamide
CID 28638296
N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide
CID 28638533
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 28638553
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide
CID 17200109
N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 28638586
N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 26163237
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide (CID 17200195) is N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide is CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccco3)c2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
The InChIKey is IAJDGVDAROKGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15(2)16-8-10-17(11-9-16)22(28)26-23(30)25-19-6-3-5-18(13-19)21(27)24-14-20-7-4-12-29-20/h3-13,15H,14H2,1-2H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide has a molecular weight of 421.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17200195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).