2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride

C16H26ClN3OS — CID 3031975

IUPAC2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride
SMILESCCCCNCCCN1C(=O)CSC1c1ccc(N)cc1.Cl
InChIInChI=1S/C16H25N3OS.ClH/c1-2-3-9-18-10-4-11-19-15(20)12-21-16(19)13-5-7-14(17)8-6-13;/h5-8,16,18H,2-4,9-12,17H2,1H3;1H
InChIKeyVDVJFQAMJBUSCM-UHFFFAOYSA-N
MW343.92 g/mol
LogP3.04
Rot. Bonds8

About 2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride

2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 3031975) has the molecular formula C16H26ClN3OS and a molecular weight of 343.92 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride
PubChem CID3031975
Molecular FormulaC16H26ClN3OS
Molecular Weight343.92 g/mol
Exact Mass343.15
IUPAC Name2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride
SMILESCCCCNCCCN1C(=O)CSC1c1ccc(N)cc1.Cl
InChIInChI=1S/C16H25N3OS.ClH/c1-2-3-9-18-10-4-11-19-15(20)12-21-16(19)13-5-7-14(17)8-6-13;/h5-8,16,18H,2-4,9-12,17H2,1H3;1H
InChIKeyVDVJFQAMJBUSCM-UHFFFAOYSA-N
XLogP3.04
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.92
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride (CID 3031975) is 2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride is CCCCNCCCN1C(=O)CSC1c1ccc(N)cc1.Cl.
What is the InChIKey of 2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride?
The InChIKey is VDVJFQAMJBUSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.ClH/c1-2-3-9-18-10-4-11-19-15(20)12-21-16(19)13-5-7-14(17)8-6-13;/h5-8,16,18H,2-4,9-12,17H2,1H3;1H.
What are the key properties of 2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride?
2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 343.92 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 3031975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).