N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide

C26H36N2O3S — CID 4951666

IUPACN-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2ccccc2OCCCCC)cc1
InChIInChI=1S/C26H36N2O3S/c1-3-5-7-8-12-19-30-22-17-15-21(16-18-22)27-26(32)28-25(29)23-13-9-10-14-24(23)31-20-11-6-4-2/h9-10,13-18H,3-8,11-12,19-20H2,1-2H3,(H2,27,28,29,32)
InChIKeyCJDSIDDEQJPPMK-UHFFFAOYSA-N
MW456.65 g/mol
LogP6.73
Rot. Bonds14

About N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide

N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide (PubChem CID 4951666) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
PubChem CID4951666
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC NameN-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2ccccc2OCCCCC)cc1
InChIInChI=1S/C26H36N2O3S/c1-3-5-7-8-12-19-30-22-17-15-21(16-18-22)27-26(32)28-25(29)23-13-9-10-14-24(23)31-20-11-6-4-2/h9-10,13-18H,3-8,11-12,19-20H2,1-2H3,(H2,27,28,29,32)
InChIKeyCJDSIDDEQJPPMK-UHFFFAOYSA-N
XLogP6.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 56.73
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-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17340036
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide (CID 4951666) is N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide is CCCCCCCOc1ccc(NC(=S)NC(=O)c2ccccc2OCCCCC)cc1.
What is the InChIKey of N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide?
The InChIKey is CJDSIDDEQJPPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-3-5-7-8-12-19-30-22-17-15-21(16-18-22)27-26(32)28-25(29)23-13-9-10-14-24(23)31-20-11-6-4-2/h9-10,13-18H,3-8,11-12,19-20H2,1-2H3,(H2,27,28,29,32).
What are the key properties of N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide?
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide has a molecular weight of 456.65 g/mol, XLogP of 6.73, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 4951666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).