3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide

C15H22N2OS — CID 107273399

IUPAC3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide
SMILESNc1ccccc1CCC(=O)NCC1CCSCC1
InChIInChI=1S/C15H22N2OS/c16-14-4-2-1-3-13(14)5-6-15(18)17-11-12-7-9-19-10-8-12/h1-4,12H,5-11,16H2,(H,17,18)
InChIKeyFZCLSQSAVUIZPC-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.46
Rot. Bonds5

About 3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide

3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide (PubChem CID 107273399) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide
PubChem CID107273399
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide
SMILESNc1ccccc1CCC(=O)NCC1CCSCC1
InChIInChI=1S/C15H22N2OS/c16-14-4-2-1-3-13(14)5-6-15(18)17-11-12-7-9-19-10-8-12/h1-4,12H,5-11,16H2,(H,17,18)
InChIKeyFZCLSQSAVUIZPC-UHFFFAOYSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride
CID 120610919
2-(2-aminophenyl)-N-(cyclopropylmethyl)acetamide
CID 16791289
3-(2-aminophenyl)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 107273176
2-(2-hydroxyphenyl)-N-(thian-4-ylmethyl)acetamide
CID 115626238
3-(2-aminophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]propanamide
CID 60857376
3-(2-aminophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 120612518
3-(2-aminophenyl)-N-[(2-hydroxycyclohexyl)methyl]propanamide;hydrochloride
CID 120611060
2-(2-aminophenyl)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106119007
4-[3-oxo-3-(thian-4-ylmethylamino)propyl]benzoic acid
CID 119182872
2-(2-aminophenyl)-N-(thian-4-yl)acetamide
CID 115753416
3-(2-aminophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 120612729
N-(cyclohexylmethyl)-3-(2-fluorophenyl)propanamide
CID 95899940

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide?
The IUPAC name of 3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide (CID 107273399) is 3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide.
What is the SMILES notation for 3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide?
The canonical SMILES for 3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide is Nc1ccccc1CCC(=O)NCC1CCSCC1.
What is the InChIKey of 3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide?
The InChIKey is FZCLSQSAVUIZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c16-14-4-2-1-3-13(14)5-6-15(18)17-11-12-7-9-19-10-8-12/h1-4,12H,5-11,16H2,(H,17,18).
What are the key properties of 3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide?
3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide has a molecular weight of 278.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide is sourced from PubChem (CID 107273399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).