N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline

C13H17N3S — CID 3078996

IUPACN,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline
SMILESCN(C)c1ccccc1CSc1nccn1C
InChIInChI=1S/C13H17N3S/c1-15(2)12-7-5-4-6-11(12)10-17-13-14-8-9-16(13)3/h4-9H,10H2,1-3H3
InChIKeyXFCYGNGHQRZOTA-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.78
Rot. Bonds4

About N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline

N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline (PubChem CID 3078996) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline
PubChem CID3078996
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline
SMILESCN(C)c1ccccc1CSc1nccn1C
InChIInChI=1S/C13H17N3S/c1-15(2)12-7-5-4-6-11(12)10-17-13-14-8-9-16(13)3/h4-9H,10H2,1-3H3
InChIKeyXFCYGNGHQRZOTA-UHFFFAOYSA-N
XLogP2.78
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline?
The IUPAC name of N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline (CID 3078996) is N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline is CN(C)c1ccccc1CSc1nccn1C.
What is the InChIKey of N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline?
The InChIKey is XFCYGNGHQRZOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-15(2)12-7-5-4-6-11(12)10-17-13-14-8-9-16(13)3/h4-9H,10H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline?
N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 3078996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).