N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

C24H32N2O5S — CID 4951613

IUPACN-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C24H32N2O5S/c1-5-6-7-8-9-14-31-19-12-10-18(11-13-19)25-24(32)26-23(27)17-15-20(28-2)22(30-4)21(16-17)29-3/h10-13,15-16H,5-9,14H2,1-4H3,(H2,25,26,27,32)
InChIKeyKVXSSXPUYHILGX-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.19
Rot. Bonds12

About N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 4951613) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID4951613
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC NameN-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C24H32N2O5S/c1-5-6-7-8-9-14-31-19-12-10-18(11-13-19)25-24(32)26-23(27)17-15-20(28-2)22(30-4)21(16-17)29-3/h10-13,15-16H,5-9,14H2,1-4H3,(H2,25,26,27,32)
InChIKeyKVXSSXPUYHILGX-UHFFFAOYSA-N
XLogP5.19
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067082
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 54791479
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (CID 4951613) is N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is CCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is KVXSSXPUYHILGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-5-6-7-8-9-14-31-19-12-10-18(11-13-19)25-24(32)26-23(27)17-15-20(28-2)22(30-4)21(16-17)29-3/h10-13,15-16H,5-9,14H2,1-4H3,(H2,25,26,27,32).
What are the key properties of N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 460.60 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4951613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).