3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide

C21H26N2O4S — CID 17340591

IUPAC3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(OCCOC)cc2)c1
InChIInChI=1S/C21H26N2O4S/c1-3-4-12-26-19-7-5-6-16(15-19)20(24)23-21(28)22-17-8-10-18(11-9-17)27-14-13-25-2/h5-11,15H,3-4,12-14H2,1-2H3,(H2,22,23,24,28)
InChIKeyPEDLOSLZYUUZMK-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.02
Rot. Bonds10

About 3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide

3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17340591) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17340591
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(OCCOC)cc2)c1
InChIInChI=1S/C21H26N2O4S/c1-3-4-12-26-19-7-5-6-16(15-19)20(24)23-21(28)22-17-8-10-18(11-9-17)27-14-13-25-2/h5-11,15H,3-4,12-14H2,1-2H3,(H2,22,23,24,28)
InChIKeyPEDLOSLZYUUZMK-UHFFFAOYSA-N
XLogP4.02
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 54791479
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17340591) is 3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(OCCOC)cc2)c1.
What is the InChIKey of 3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is PEDLOSLZYUUZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-4-12-26-19-7-5-6-16(15-19)20(24)23-21(28)22-17-8-10-18(11-9-17)27-14-13-25-2/h5-11,15H,3-4,12-14H2,1-2H3,(H2,22,23,24,28).
What are the key properties of 3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 402.52 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17340591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).