4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide

C25H34N2O3S — CID 43911250

IUPAC4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C25H34N2O3S/c1-4-5-6-7-8-17-29-22-15-11-21(12-16-22)24(28)27-25(31)26-18-20-9-13-23(14-10-20)30-19(2)3/h9-16,19H,4-8,17-18H2,1-3H3,(H2,26,27,28,31)
InChIKeyKYEJGWXVBJSFPG-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.63
Rot. Bonds12

About 4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide

4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide (PubChem CID 43911250) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
PubChem CID43911250
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C25H34N2O3S/c1-4-5-6-7-8-17-29-22-15-11-21(12-16-22)24(28)27-25(31)26-18-20-9-13-23(14-10-20)30-19(2)3/h9-16,19H,4-8,17-18H2,1-3H3,(H2,26,27,28,31)
InChIKeyKYEJGWXVBJSFPG-UHFFFAOYSA-N
XLogP5.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.63
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

4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
CID 46762058
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
CID 46762065
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
4-pentoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 17340246
N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
CID 4950958
N-(furan-2-ylmethylcarbamothioyl)-4-hexoxybenzamide
CID 4934073

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide (CID 43911250) is 4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The InChIKey is KYEJGWXVBJSFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-4-5-6-7-8-17-29-22-15-11-21(12-16-22)24(28)27-25(31)26-18-20-9-13-23(14-10-20)30-19(2)3/h9-16,19H,4-8,17-18H2,1-3H3,(H2,26,27,28,31).
What are the key properties of 4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide has a molecular weight of 442.63 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 43911250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).