6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide

C12H17N3S2 — CID 80738134

IUPAC6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide
SMILESCC1(CNc2cccc(C(N)=S)n2)CCCS1
InChIInChI=1S/C12H17N3S2/c1-12(6-3-7-17-12)8-14-10-5-2-4-9(15-10)11(13)16/h2,4-5H,3,6-8H2,1H3,(H2,13,16)(H,14,15)
InChIKeyXOJOXPMHTMJQEP-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.41
Rot. Bonds4

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

6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 80738134) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide
PubChem CID80738134
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide
SMILESCC1(CNc2cccc(C(N)=S)n2)CCCS1
InChIInChI=1S/C12H17N3S2/c1-12(6-3-7-17-12)8-14-10-5-2-4-9(15-10)11(13)16/h2,4-5H,3,6-8H2,1H3,(H2,13,16)(H,14,15)
InChIKeyXOJOXPMHTMJQEP-UHFFFAOYSA-N
XLogP2.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.41
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-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide (CID 80738134) is 6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide is CC1(CNc2cccc(C(N)=S)n2)CCCS1.
What is the InChIKey of 6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is XOJOXPMHTMJQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-12(6-3-7-17-12)8-14-10-5-2-4-9(15-10)11(13)16/h2,4-5H,3,6-8H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide?
6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide has a molecular weight of 267.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylthiolan-2-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 80738134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).