2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide

C12H15N5S2 — CID 107546890

IUPAC2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide
SMILESCCc1nc(Nc2nc(C)cc(C(N)=S)n2)sc1C
InChIInChI=1S/C12H15N5S2/c1-4-8-7(3)19-12(16-8)17-11-14-6(2)5-9(15-11)10(13)18/h5H,4H2,1-3H3,(H2,13,18)(H,14,15,16,17)
InChIKeyDGGRBBGGKYFETJ-UHFFFAOYSA-N
MW293.42 g/mol
LogP2.49
Rot. Bonds4

About 2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide

2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546890) has the molecular formula C12H15N5S2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide
PubChem CID107546890
Molecular FormulaC12H15N5S2
Molecular Weight293.42 g/mol
Exact Mass293.08
IUPAC Name2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide
SMILESCCc1nc(Nc2nc(C)cc(C(N)=S)n2)sc1C
InChIInChI=1S/C12H15N5S2/c1-4-8-7(3)19-12(16-8)17-11-14-6(2)5-9(15-11)10(13)18/h5H,4H2,1-3H3,(H2,13,18)(H,14,15,16,17)
InChIKeyDGGRBBGGKYFETJ-UHFFFAOYSA-N
XLogP2.49
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide (CID 107546890) is 2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide is CCc1nc(Nc2nc(C)cc(C(N)=S)n2)sc1C.
What is the InChIKey of 2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide?
The InChIKey is DGGRBBGGKYFETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S2/c1-4-8-7(3)19-12(16-8)17-11-14-6(2)5-9(15-11)10(13)18/h5H,4H2,1-3H3,(H2,13,18)(H,14,15,16,17).
What are the key properties of 2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide?
2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide has a molecular weight of 293.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).