2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine

C13H27NOS — CID 106007631

IUPAC2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine
SMILESCC(C)OCCCCNC1CCCSC1C
InChIInChI=1S/C13H27NOS/c1-11(2)15-9-5-4-8-14-13-7-6-10-16-12(13)3/h11-14H,4-10H2,1-3H3
InChIKeyQAESJGUKBMEVNI-UHFFFAOYSA-N
MW245.43 g/mol
LogP3.07
Rot. Bonds7

About 2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine

2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine (PubChem CID 106007631) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine
PubChem CID106007631
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine
SMILESCC(C)OCCCCNC1CCCSC1C
InChIInChI=1S/C13H27NOS/c1-11(2)15-9-5-4-8-14-13-7-6-10-16-12(13)3/h11-14H,4-10H2,1-3H3
InChIKeyQAESJGUKBMEVNI-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-octylthian-3-amine
CID 115567011
N'-(2-methylthian-3-yl)butane-1,4-diamine
CID 79957665
2-propan-2-yl-N-(4-propan-2-yloxybutyl)cyclohexan-1-amine
CID 113383965
2-methyl-N-(3-propan-2-yloxypropyl)cyclohexan-1-amine
CID 43183143
2,3-dimethyl-N-(3-propan-2-yloxypropyl)cyclohexan-1-amine
CID 64774993
1-N-(3-propan-2-yloxypropyl)cyclopentane-1,2-diamine
CID 102571467
2-methoxy-N-(3-propan-2-yloxypropyl)cyclohexan-1-amine
CID 43771411
2-methyl-N-(3-piperidin-1-ylpropyl)thian-3-amine
CID 79956996
2-piperidin-2-yl-N-(4-propan-2-yloxybutyl)cyclohexan-1-amine
CID 106007566
N-but-3-ynyl-2-methylthian-3-amine
CID 79957686
2-methyl-N-[2-(2-methylpropoxy)ethyl]thiolan-3-amine
CID 102671626
N-(3-propan-2-yloxypropyl)cycloheptanamine
CID 28726587

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine?
The IUPAC name of 2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine (CID 106007631) is 2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine.
What is the SMILES notation for 2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine?
The canonical SMILES for 2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine is CC(C)OCCCCNC1CCCSC1C.
What is the InChIKey of 2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine?
The InChIKey is QAESJGUKBMEVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-11(2)15-9-5-4-8-14-13-7-6-10-16-12(13)3/h11-14H,4-10H2,1-3H3.
What are the key properties of 2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine?
2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine has a molecular weight of 245.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine is sourced from PubChem (CID 106007631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).