N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide

C20H26N2O3S — CID 4950958

IUPACN-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C20H26N2O3S/c1-2-3-4-5-6-13-24-17-11-9-16(10-12-17)19(23)22-20(26)21-15-18-8-7-14-25-18/h7-12,14H,2-6,13,15H2,1H3,(H2,21,22,23,26)
InChIKeyWQERZRBNGYQWPE-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.43
Rot. Bonds10

About N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide

N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide (PubChem CID 4950958) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
PubChem CID4950958
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C20H26N2O3S/c1-2-3-4-5-6-13-24-17-11-9-16(10-12-17)19(23)22-20(26)21-15-18-8-7-14-25-18/h7-12,14H,2-6,13,15H2,1H3,(H2,21,22,23,26)
InChIKeyWQERZRBNGYQWPE-UHFFFAOYSA-N
XLogP4.43
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethylcarbamothioyl)-4-hexoxybenzamide
CID 4934073
N-(furan-2-ylmethyl)-4-heptoxybenzamide
CID 3131904
N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 28638586
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-(furan-2-ylmethyl)-4-(2-methoxyethoxy)benzamide
CID 15943207
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28638591
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
N-(furan-2-ylmethyl)-2-(4-heptoxyanilino)acetamide
CID 54821868
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide?
The IUPAC name of N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide (CID 4950958) is N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide.
What is the SMILES notation for N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide?
The canonical SMILES for N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccco2)cc1.
What is the InChIKey of N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide?
The InChIKey is WQERZRBNGYQWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-2-3-4-5-6-13-24-17-11-9-16(10-12-17)19(23)22-20(26)21-15-18-8-7-14-25-18/h7-12,14H,2-6,13,15H2,1H3,(H2,21,22,23,26).
What are the key properties of N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide?
N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide has a molecular weight of 374.51 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide is sourced from PubChem (CID 4950958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).