4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline

C15H20N2OS2 — CID 84591276

IUPAC4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCOCCCSc1ccc(NCc2scnc2C)cc1
InChIInChI=1S/C15H20N2OS2/c1-12-15(20-11-17-12)10-16-13-4-6-14(7-5-13)19-9-3-8-18-2/h4-7,11,16H,3,8-10H2,1-2H3
InChIKeyHAIYXHJZAMDQRZ-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.19
Rot. Bonds8

About 4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline

4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 84591276) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID84591276
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCOCCCSc1ccc(NCc2scnc2C)cc1
InChIInChI=1S/C15H20N2OS2/c1-12-15(20-11-17-12)10-16-13-4-6-14(7-5-13)19-9-3-8-18-2/h4-7,11,16H,3,8-10H2,1-2H3
InChIKeyHAIYXHJZAMDQRZ-UHFFFAOYSA-N
XLogP4.19
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 84591276) is 4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline is COCCCSc1ccc(NCc2scnc2C)cc1.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is HAIYXHJZAMDQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-12-15(20-11-17-12)10-16-13-4-6-14(7-5-13)19-9-3-8-18-2/h4-7,11,16H,3,8-10H2,1-2H3.
What are the key properties of 4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 308.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 84591276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).