4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide

C22H27N3O4S — CID 17218467

IUPAC4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCCOC)cc2)cc1
InChIInChI=1S/C22H27N3O4S/c1-3-4-14-29-19-11-7-17(8-12-19)21(27)25-22(30)24-18-9-5-16(6-10-18)20(26)23-13-15-28-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,26)(H2,24,25,27,30)
InChIKeyRBYRPGPOKXPMGT-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.37
Rot. Bonds10

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

4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide (PubChem CID 17218467) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
PubChem CID17218467
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCCOC)cc2)cc1
InChIInChI=1S/C22H27N3O4S/c1-3-4-14-29-19-11-7-17(8-12-19)21(27)25-22(30)24-18-9-5-16(6-10-18)20(26)23-13-15-28-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,26)(H2,24,25,27,30)
InChIKeyRBYRPGPOKXPMGT-UHFFFAOYSA-N
XLogP3.37
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
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-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-(2-methoxyethyl)-4-[(4-pentoxybenzoyl)amino]benzamide
CID 17218273
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
N-(2-methoxyethyl)-4-[(4-propoxybenzoyl)amino]benzamide
CID 17218276
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
4-[(4-methoxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17219121
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide (CID 17218467) is 4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NCCOC)cc2)cc1.
What is the InChIKey of 4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The InChIKey is RBYRPGPOKXPMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-3-4-14-29-19-11-7-17(8-12-19)21(27)25-22(30)24-18-9-5-16(6-10-18)20(26)23-13-15-28-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,26)(H2,24,25,27,30).
What are the key properties of 4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 17218467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).