3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

C25H32N4O3S — CID 4982052

IUPAC3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C25H32N4O3S/c1-18(2)11-16-32-20-8-6-7-19(17-20)23(30)27-25(33)26-22-10-5-4-9-21(22)24(31)29-14-12-28(3)13-15-29/h4-10,17-18H,11-16H2,1-3H3,(H2,26,27,30,33)
InChIKeyWYLXVGADFFLCGZ-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.63
Rot. Bonds7

About 3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 4982052) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID4982052
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C25H32N4O3S/c1-18(2)11-16-32-20-8-6-7-19(17-20)23(30)27-25(33)26-22-10-5-4-9-21(22)24(31)29-14-12-28(3)13-15-29/h4-10,17-18H,11-16H2,1-3H3,(H2,26,27,30,33)
InChIKeyWYLXVGADFFLCGZ-UHFFFAOYSA-N
XLogP3.63
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982063
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4957109
3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791629
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098310
2-[[3-(3-methylbutoxy)benzoyl]amino]benzamide
CID 4981659
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 4982052) is 3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is CC(C)CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WYLXVGADFFLCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-18(2)11-16-32-20-8-6-7-19(17-20)23(30)27-25(33)26-22-10-5-4-9-21(22)24(31)29-14-12-28(3)13-15-29/h4-10,17-18H,11-16H2,1-3H3,(H2,26,27,30,33).
What are the key properties of 3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 468.62 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4982052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).