4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide

C22H27N3O4S — CID 17218520

IUPAC4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCCOC)cc2)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-15(2)29-19-11-7-17(8-12-19)21(27)25-22(30)24-18-9-5-16(6-10-18)20(26)23-13-14-28-3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyZIFHCYPBIVDXHJ-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.37
Rot. Bonds9

About 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide

4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide (PubChem CID 17218520) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
PubChem CID17218520
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCCOC)cc2)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-15(2)29-19-11-7-17(8-12-19)21(27)25-22(30)24-18-9-5-16(6-10-18)20(26)23-13-14-28-3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyZIFHCYPBIVDXHJ-UHFFFAOYSA-N
XLogP3.37
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141488
4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
CID 17141680
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17229977
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148503
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide (CID 17218520) is 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCCOC)cc2)cc1.
What is the InChIKey of 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The InChIKey is ZIFHCYPBIVDXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-15(2)29-19-11-7-17(8-12-19)21(27)25-22(30)24-18-9-5-16(6-10-18)20(26)23-13-14-28-3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H2,24,25,27,30).
What are the key properties of 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 17218520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).