3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide

C25H34N2O3S — CID 17150128

IUPAC3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)cc1
InChIInChI=1S/C25H34N2O3S/c1-4-6-7-8-9-17-29-22-15-13-21(14-16-22)26-25(31)27-24(28)20-11-10-12-23(18-20)30-19(3)5-2/h10-16,18-19H,4-9,17H2,1-3H3,(H2,26,27,28,31)
InChIKeySEHCJFHLIHSGKS-UHFFFAOYSA-N
MW442.63 g/mol
LogP6.34
Rot. Bonds12

About 3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide

3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide (PubChem CID 17150128) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
PubChem CID17150128
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)cc1
InChIInChI=1S/C25H34N2O3S/c1-4-6-7-8-9-17-29-22-15-13-21(14-16-22)26-25(31)27-24(28)20-11-10-12-23(18-20)30-19(3)5-2/h10-16,18-19H,4-9,17H2,1-3H3,(H2,26,27,28,31)
InChIKeySEHCJFHLIHSGKS-UHFFFAOYSA-N
XLogP6.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 56.34
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

3-butan-2-yloxy-N-(4-heptoxyphenyl)benzamide
CID 17149809
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 54791479
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17150169
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide (CID 17150128) is 3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide is CCCCCCCOc1ccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)cc1.
What is the InChIKey of 3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide?
The InChIKey is SEHCJFHLIHSGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-4-6-7-8-9-17-29-22-15-13-21(14-16-22)26-25(31)27-24(28)20-11-10-12-23(18-20)30-19(3)5-2/h10-16,18-19H,4-9,17H2,1-3H3,(H2,26,27,28,31).
What are the key properties of 3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide?
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide has a molecular weight of 442.63 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17150128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).