N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine

C11H13N3O2S3 — CID 143454138

IUPACN-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine
SMILESCN(C)Sc1ccc(-c2ccnc(S(C)(=O)=O)n2)s1
InChIInChI=1S/C11H13N3O2S3/c1-14(2)18-10-5-4-9(17-10)8-6-7-12-11(13-8)19(3,15)16/h4-7H,1-3H3
InChIKeyMVGWKIYLWWJNIA-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.18
Rot. Bonds4

About N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine

N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine (PubChem CID 143454138) has the molecular formula C11H13N3O2S3 and a molecular weight of 315.45 g/mol. Its IUPAC name is N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine
PubChem CID143454138
Molecular FormulaC11H13N3O2S3
Molecular Weight315.45 g/mol
Exact Mass315.02
IUPAC NameN-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine
SMILESCN(C)Sc1ccc(-c2ccnc(S(C)(=O)=O)n2)s1
InChIInChI=1S/C11H13N3O2S3/c1-14(2)18-10-5-4-9(17-10)8-6-7-12-11(13-8)19(3,15)16/h4-7H,1-3H3
InChIKeyMVGWKIYLWWJNIA-UHFFFAOYSA-N
XLogP2.18
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine?
The IUPAC name of N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine (CID 143454138) is N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine.
What is the SMILES notation for N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine?
The canonical SMILES for N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine is CN(C)Sc1ccc(-c2ccnc(S(C)(=O)=O)n2)s1.
What is the InChIKey of N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine?
The InChIKey is MVGWKIYLWWJNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S3/c1-14(2)18-10-5-4-9(17-10)8-6-7-12-11(13-8)19(3,15)16/h4-7H,1-3H3.
What are the key properties of N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine?
N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine has a molecular weight of 315.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine is sourced from PubChem (CID 143454138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).