N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide

C24H32N2O2S — CID 17177790

IUPACN-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
SMILESCCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C24H32N2O2S/c1-4-5-6-7-8-16-28-22-11-9-10-21(17-22)25-24(29)26-23(27)20-14-12-19(13-15-20)18(2)3/h9-15,17-18H,4-8,16H2,1-3H3,(H2,25,26,27,29)
InChIKeyYHNLWSRYGXUUPD-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.29
Rot. Bonds10

About N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide

N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 17177790) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID17177790
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC NameN-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
SMILESCCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C24H32N2O2S/c1-4-5-6-7-8-16-28-22-11-9-10-21(17-22)25-24(29)26-23(27)20-14-12-19(13-15-20)18(2)3/h9-15,17-18H,4-8,16H2,1-3H3,(H2,25,26,27,29)
InChIKeyYHNLWSRYGXUUPD-UHFFFAOYSA-N
XLogP6.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.29
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

N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177808
N-(3-heptoxyphenyl)-4-propan-2-ylbenzamide
CID 17177482
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide
CID 17094914
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635

Frequently Asked Questions

What is the IUPAC name of N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide (CID 17177790) is N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide is CCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)c1.
What is the InChIKey of N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is YHNLWSRYGXUUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-4-5-6-7-8-16-28-22-11-9-10-21(17-22)25-24(29)26-23(27)20-14-12-19(13-15-20)18(2)3/h9-15,17-18H,4-8,16H2,1-3H3,(H2,25,26,27,29).
What are the key properties of N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide?
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 412.60 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17177790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).