N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide

C16H17N3O3S — CID 28638533

IUPACN-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C16H17N3O3S/c1-2-14(20)19-16(23)18-12-7-5-11(6-8-12)15(21)17-10-13-4-3-9-22-13/h3-9H,2,10H2,1H3,(H,17,21)(H2,18,19,20,23)
InChIKeyGESAWEZATDPBBU-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.43
Rot. Bonds5

About N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide

N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide (PubChem CID 28638533) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide
PubChem CID28638533
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C16H17N3O3S/c1-2-14(20)19-16(23)18-12-7-5-11(6-8-12)15(21)17-10-13-4-3-9-22-13/h3-9H,2,10H2,1H3,(H,17,21)(H2,18,19,20,23)
InChIKeyGESAWEZATDPBBU-UHFFFAOYSA-N
XLogP2.43
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.43
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-(furan-2-ylmethyl)-4-(phenylcarbamothioylamino)benzamide
CID 28638296
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 28638553
N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 28638586
N-(furan-2-ylmethyl)-4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzamide
CID 54835380
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28638535
4-(furan-2-ylmethylcarbamothioylamino)-N-methylbenzamide
CID 8628684
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28638591
N-(furan-2-ylmethyl)-4-(heptanoylamino)benzamide
CID 54789414
N-[4-(furan-2-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 976453
4-N-[4-(diethylamino)phenyl]-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109046633
1-N-(furan-2-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046573
N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17200195

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide (CID 28638533) is N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide is CCC(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide?
The InChIKey is GESAWEZATDPBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-2-14(20)19-16(23)18-12-7-5-11(6-8-12)15(21)17-10-13-4-3-9-22-13/h3-9H,2,10H2,1H3,(H,17,21)(H2,18,19,20,23).
What are the key properties of N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide?
N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide has a molecular weight of 331.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 28638533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).