3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide

C22H26N2O3S — CID 17098310

IUPAC3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1ccccc1NC(=S)NC(=O)c1cccc(OCCC(C)C)c1
InChIInChI=1S/C22H26N2O3S/c1-4-13-27-20-11-6-5-10-19(20)23-22(28)24-21(25)17-8-7-9-18(15-17)26-14-12-16(2)3/h4-11,15-16H,1,12-14H2,2-3H3,(H2,23,24,25,28)
InChIKeyYOXSKKJMNFBVBZ-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.80
Rot. Bonds9

About 3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide

3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide (PubChem CID 17098310) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
PubChem CID17098310
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1ccccc1NC(=S)NC(=O)c1cccc(OCCC(C)C)c1
InChIInChI=1S/C22H26N2O3S/c1-4-13-27-20-11-6-5-10-19(20)23-22(28)24-21(25)17-8-7-9-18(15-17)26-14-12-16(2)3/h4-11,15-16H,1,12-14H2,2-3H3,(H2,23,24,25,28)
InChIKeyYOXSKKJMNFBVBZ-UHFFFAOYSA-N
XLogP4.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907
3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098235
3-(2-ethoxyethoxy)-N-[(2-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17151137
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17140805
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098260
N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide
CID 17161969

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide (CID 17098310) is 3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide is C=CCOc1ccccc1NC(=S)NC(=O)c1cccc(OCCC(C)C)c1.
What is the InChIKey of 3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The InChIKey is YOXSKKJMNFBVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-13-27-20-11-6-5-10-19(20)23-22(28)24-21(25)17-8-7-9-18(15-17)26-14-12-16(2)3/h4-11,15-16H,1,12-14H2,2-3H3,(H2,23,24,25,28).
What are the key properties of 3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide has a molecular weight of 398.53 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17098310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).