3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide

C20H23N3O3S — CID 26161014

IUPAC3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C20H23N3O3S/c1-13(2)10-11-26-17-8-6-14(7-9-17)19(25)23-20(27)22-16-5-3-4-15(12-16)18(21)24/h3-9,12-13H,10-11H2,1-2H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyGAHSTGRLPKKOQX-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.34
Rot. Bonds7

About 3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide

3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 26161014) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID26161014
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C20H23N3O3S/c1-13(2)10-11-26-17-8-6-14(7-9-17)19(25)23-20(27)22-16-5-3-4-15(12-16)18(21)24/h3-9,12-13H,10-11H2,1-2H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyGAHSTGRLPKKOQX-UHFFFAOYSA-N
XLogP3.34
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17199234
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17204752
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of 3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide (CID 26161014) is 3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for 3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for 3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is GAHSTGRLPKKOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13(2)10-11-26-17-8-6-14(7-9-17)19(25)23-20(27)22-16-5-3-4-15(12-16)18(21)24/h3-9,12-13H,10-11H2,1-2H3,(H2,21,24)(H2,22,23,25,27).
What are the key properties of 3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 385.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 26161014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).