3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C24H29N3O3S — CID 17150093

IUPAC3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCC2)c1
InChIInChI=1S/C24H29N3O3S/c1-3-17(2)30-19-11-9-10-18(16-19)22(28)26-24(31)25-21-13-6-5-12-20(21)23(29)27-14-7-4-8-15-27/h5-6,9-13,16-17H,3-4,7-8,14-15H2,1-2H3,(H2,25,26,28,31)
InChIKeyGBQVQAZMDHTSJK-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.62
Rot. Bonds6

About 3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17150093) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17150093
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCC2)c1
InChIInChI=1S/C24H29N3O3S/c1-3-17(2)30-19-11-9-10-18(16-19)22(28)26-24(31)25-21-13-6-5-12-20(21)23(29)27-14-7-4-8-15-27/h5-6,9-13,16-17H,3-4,7-8,14-15H2,1-2H3,(H2,25,26,28,31)
InChIKeyGBQVQAZMDHTSJK-UHFFFAOYSA-N
XLogP4.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.62
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

3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
3-butan-2-yloxy-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 17149777
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 17150096
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5172284
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 17150093) is 3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCC2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is GBQVQAZMDHTSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-3-17(2)30-19-11-9-10-18(16-19)22(28)26-24(31)25-21-13-6-5-12-20(21)23(29)27-14-7-4-8-15-27/h5-6,9-13,16-17H,3-4,7-8,14-15H2,1-2H3,(H2,25,26,28,31).
What are the key properties of 3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 439.58 g/mol, XLogP of 4.62, 6 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-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17150093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).