4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide

C26H36N2O3S — CID 4951029

IUPAC4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C26H36N2O3S/c1-4-5-6-7-8-18-30-23-13-9-21(10-14-23)25(29)28-26(32)27-22-11-15-24(16-12-22)31-19-17-20(2)3/h9-16,20H,4-8,17-19H2,1-3H3,(H2,27,28,29,32)
InChIKeyNXYAQFQLJCEVOK-UHFFFAOYSA-N
MW456.65 g/mol
LogP6.59
Rot. Bonds13

About 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide

4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide (PubChem CID 4951029) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
PubChem CID4951029
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C26H36N2O3S/c1-4-5-6-7-8-18-30-23-13-9-21(10-14-23)25(29)28-26(32)27-22-11-15-24(16-12-22)31-19-17-20(2)3/h9-16,20H,4-8,17-19H2,1-3H3,(H2,27,28,29,32)
InChIKeyNXYAQFQLJCEVOK-UHFFFAOYSA-N
XLogP6.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 56.59
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-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17194285
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
N-[4-(3-methylbutoxy)phenyl]-4-pentoxybenzamide
CID 4949915
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide (CID 4951029) is 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is NXYAQFQLJCEVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-4-5-6-7-8-18-30-23-13-9-21(10-14-23)25(29)28-26(32)27-22-11-15-24(16-12-22)31-19-17-20(2)3/h9-16,20H,4-8,17-19H2,1-3H3,(H2,27,28,29,32).
What are the key properties of 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 456.65 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4951029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).