N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide

C22H28N2O3S — CID 17097411

IUPACN-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-13-26-19-10-8-17(9-11-19)21(25)24-22(28)23-18-6-5-7-20(15-18)27-14-12-16(2)3/h5-11,15-16H,4,12-14H2,1-3H3,(H2,23,24,25,28)
InChIKeyGEAIDGFAQXOCHS-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.03
Rot. Bonds9

About N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide

N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17097411) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17097411
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-13-26-19-10-8-17(9-11-19)21(25)24-22(28)23-18-6-5-7-20(15-18)27-14-12-16(2)3/h5-11,15-16H,4,12-14H2,1-3H3,(H2,23,24,25,28)
InChIKeyGEAIDGFAQXOCHS-UHFFFAOYSA-N
XLogP5.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 26161014
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17204752
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17199234
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide (CID 17097411) is N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCC(C)C)c2)cc1.
What is the InChIKey of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is GEAIDGFAQXOCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-13-26-19-10-8-17(9-11-19)21(25)24-22(28)23-18-6-5-7-20(15-18)27-14-12-16(2)3/h5-11,15-16H,4,12-14H2,1-3H3,(H2,23,24,25,28).
What are the key properties of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide?
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 400.54 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17097411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).