4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide

C25H34N2O2S — CID 17138207

IUPAC4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H34N2O2S/c1-5-6-7-8-9-17-29-22-12-10-11-21(18-22)26-24(30)27-23(28)19-13-15-20(16-14-19)25(2,3)4/h10-16,18H,5-9,17H2,1-4H3,(H2,26,27,28,30)
InChIKeyDTVRVSKKAHQAEC-UHFFFAOYSA-N
MW426.63 g/mol
LogP6.46
Rot. Bonds9

About 4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide

4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide (PubChem CID 17138207) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
PubChem CID17138207
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H34N2O2S/c1-5-6-7-8-9-17-29-22-12-10-11-21(18-22)26-24(30)27-23(28)19-13-15-20(16-14-19)25(2,3)4/h10-16,18H,5-9,17H2,1-4H3,(H2,26,27,28,30)
InChIKeyDTVRVSKKAHQAEC-UHFFFAOYSA-N
XLogP6.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177790
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide
CID 17094914
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide (CID 17138207) is 4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide is CCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide?
The InChIKey is DTVRVSKKAHQAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-5-6-7-8-9-17-29-22-12-10-11-21(18-22)26-24(30)27-23(28)19-13-15-20(16-14-19)25(2,3)4/h10-16,18H,5-9,17H2,1-4H3,(H2,26,27,28,30).
What are the key properties of 4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide has a molecular weight of 426.63 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17138207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).