6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide

C12H14N4S2 — CID 113387312

IUPAC6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide
SMILESCc1cnc(C(C)Nc2ccc(C(N)=S)cn2)s1
InChIInChI=1S/C12H14N4S2/c1-7-5-15-12(18-7)8(2)16-10-4-3-9(6-14-10)11(13)17/h3-6,8H,1-2H3,(H2,13,17)(H,14,16)
InChIKeyFFDNVBICIJCVFE-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.65
Rot. Bonds4

About 6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide

6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide (PubChem CID 113387312) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide
PubChem CID113387312
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide
SMILESCc1cnc(C(C)Nc2ccc(C(N)=S)cn2)s1
InChIInChI=1S/C12H14N4S2/c1-7-5-15-12(18-7)8(2)16-10-4-3-9(6-14-10)11(13)17/h3-6,8H,1-2H3,(H2,13,17)(H,14,16)
InChIKeyFFDNVBICIJCVFE-UHFFFAOYSA-N
XLogP2.65
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide?
The IUPAC name of 6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide (CID 113387312) is 6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide?
The canonical SMILES for 6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide is Cc1cnc(C(C)Nc2ccc(C(N)=S)cn2)s1.
What is the InChIKey of 6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide?
The InChIKey is FFDNVBICIJCVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c1-7-5-15-12(18-7)8(2)16-10-4-3-9(6-14-10)11(13)17/h3-6,8H,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide?
6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide has a molecular weight of 278.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 113387312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).