2-methyl-N-(3-phenylbutyl)thian-3-amine

C16H25NS — CID 79956785

IUPAC2-methyl-N-(3-phenylbutyl)thian-3-amine
SMILESCC(CCNC1CCCSC1C)c1ccccc1
InChIInChI=1S/C16H25NS/c1-13(15-7-4-3-5-8-15)10-11-17-16-9-6-12-18-14(16)2/h3-5,7-8,13-14,16-17H,6,9-12H2,1-2H3
InChIKeyBXLKJJRKJPPELS-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.05
Rot. Bonds5

About 2-methyl-N-(3-phenylbutyl)thian-3-amine

2-methyl-N-(3-phenylbutyl)thian-3-amine (PubChem CID 79956785) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 2-methyl-N-(3-phenylbutyl)thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-(3-phenylbutyl)thian-3-amine
PubChem CID79956785
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name2-methyl-N-(3-phenylbutyl)thian-3-amine
SMILESCC(CCNC1CCCSC1C)c1ccccc1
InChIInChI=1S/C16H25NS/c1-13(15-7-4-3-5-8-15)10-11-17-16-9-6-12-18-14(16)2/h3-5,7-8,13-14,16-17H,6,9-12H2,1-2H3
InChIKeyBXLKJJRKJPPELS-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-N-(3-phenylbutyl)cyclopentan-1-amine
CID 113483440
N-(3-phenylbutyl)thian-3-amine
CID 62988894
2-methyl-N-[(1R)-1-phenylethyl]thian-3-amine
CID 81351780
2-(3-phenylbutylamino)cyclobutane-1-carboxylic acid
CID 103250718
2-methyl-N-(1-phenylpropyl)thian-3-amine
CID 79957680
2-methyl-N-[2-(2-methylphenyl)ethyl]thian-3-amine
CID 79956706
N-(3-phenylbutyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 63463227
N-(2-cyclopropylpropyl)-3-phenylbutan-1-amine
CID 113474995
N-[2-(furan-2-yl)ethyl]-2-methylthian-3-amine
CID 79957454
N-(3-phenylbutyl)spiro[3.5]nonan-3-amine
CID 102951873
2,2,3,3-tetramethyl-N-(3-phenylbutyl)cyclopropan-1-amine
CID 79351956
1-N-(3-phenylbutyl)cyclobutane-1,3-diamine
CID 80562292

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-phenylbutyl)thian-3-amine?
The IUPAC name of 2-methyl-N-(3-phenylbutyl)thian-3-amine (CID 79956785) is 2-methyl-N-(3-phenylbutyl)thian-3-amine.
What is the SMILES notation for 2-methyl-N-(3-phenylbutyl)thian-3-amine?
The canonical SMILES for 2-methyl-N-(3-phenylbutyl)thian-3-amine is CC(CCNC1CCCSC1C)c1ccccc1.
What is the InChIKey of 2-methyl-N-(3-phenylbutyl)thian-3-amine?
The InChIKey is BXLKJJRKJPPELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-13(15-7-4-3-5-8-15)10-11-17-16-9-6-12-18-14(16)2/h3-5,7-8,13-14,16-17H,6,9-12H2,1-2H3.
What are the key properties of 2-methyl-N-(3-phenylbutyl)thian-3-amine?
2-methyl-N-(3-phenylbutyl)thian-3-amine has a molecular weight of 263.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-phenylbutyl)thian-3-amine is sourced from PubChem (CID 79956785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).