1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine

C13H18N4S — CID 114057597

IUPAC1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1cccnc1Sc1nccn1C
InChIInChI=1S/C13H18N4S/c1-3-11(14)9-10-5-4-6-15-12(10)18-13-16-7-8-17(13)2/h4-8,11H,3,9,14H2,1-2H3
InChIKeyNUUBKSXWWREEIX-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.25
Rot. Bonds5

About 1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine

1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine (PubChem CID 114057597) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine
PubChem CID114057597
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1cccnc1Sc1nccn1C
InChIInChI=1S/C13H18N4S/c1-3-11(14)9-10-5-4-6-15-12(10)18-13-16-7-8-17(13)2/h4-8,11H,3,9,14H2,1-2H3
InChIKeyNUUBKSXWWREEIX-UHFFFAOYSA-N
XLogP2.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chlorophenyl)sulfanyl-3-pyridinyl]butan-2-amine
CID 103694453
1-(2-bromo-3-pyridinyl)butan-2-amine;hydrochloride
CID 170889228
2-(1-ethylimidazol-2-yl)sulfanylpyridin-3-amine
CID 62137152
N-methyl-1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-amine
CID 112678538
1-[2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]butan-2-amine
CID 114866429
1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol
CID 112680041
1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
CID 114530916
1-(1-methylimidazol-2-yl)sulfanylpropan-2-amine
CID 64621367
N'-hydroxy-2-(1-methylimidazol-2-yl)sulfanylbutanimidamide
CID 76915969
N-ethyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 62468721
1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine
CID 55015176
6-(1-methylimidazol-2-yl)sulfanyl-5-propan-2-ylpyrimidin-4-amine
CID 80886693

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine (CID 114057597) is 1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine is CCC(N)Cc1cccnc1Sc1nccn1C.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine?
The InChIKey is NUUBKSXWWREEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-3-11(14)9-10-5-4-6-15-12(10)18-13-16-7-8-17(13)2/h4-8,11H,3,9,14H2,1-2H3.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine?
1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine has a molecular weight of 262.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]butan-2-amine is sourced from PubChem (CID 114057597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).