6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide

C12H13N3S2 — CID 64596062

IUPAC6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
SMILESCc1ccc(CNc2cccc(C(N)=S)n2)s1
InChIInChI=1S/C12H13N3S2/c1-8-5-6-9(17-8)7-14-11-4-2-3-10(15-11)12(13)16/h2-6H,7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyOIBCLTLJWAHMLD-UHFFFAOYSA-N
MW263.39 g/mol
LogP2.70
Rot. Bonds4

About 6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide

6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 64596062) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
PubChem CID64596062
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
SMILESCc1ccc(CNc2cccc(C(N)=S)n2)s1
InChIInChI=1S/C12H13N3S2/c1-8-5-6-9(17-8)7-14-11-4-2-3-10(15-11)12(13)16/h2-6H,7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyOIBCLTLJWAHMLD-UHFFFAOYSA-N
XLogP2.70
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide (CID 64596062) is 6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide is Cc1ccc(CNc2cccc(C(N)=S)n2)s1.
What is the InChIKey of 6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is OIBCLTLJWAHMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S2/c1-8-5-6-9(17-8)7-14-11-4-2-3-10(15-11)12(13)16/h2-6H,7H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide?
6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide has a molecular weight of 263.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 64596062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).