6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide

C13H16N4OS — CID 107546796

IUPAC6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N(C)Cc2ccoc2C)n1
InChIInChI=1S/C13H16N4OS/c1-8-6-11(12(14)19)16-13(15-8)17(3)7-10-4-5-18-9(10)2/h4-6H,7H2,1-3H3,(H2,14,19)
InChIKeySOVYLGXUJZBEDB-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.96
Rot. Bonds4

About 6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide

6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide (PubChem CID 107546796) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide
PubChem CID107546796
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N(C)Cc2ccoc2C)n1
InChIInChI=1S/C13H16N4OS/c1-8-6-11(12(14)19)16-13(15-8)17(3)7-10-4-5-18-9(10)2/h4-6H,7H2,1-3H3,(H2,14,19)
InChIKeySOVYLGXUJZBEDB-UHFFFAOYSA-N
XLogP1.96
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
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-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide (CID 107546796) is 6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(N(C)Cc2ccoc2C)n1.
What is the InChIKey of 6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide?
The InChIKey is SOVYLGXUJZBEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-6-11(12(14)19)16-13(15-8)17(3)7-10-4-5-18-9(10)2/h4-6H,7H2,1-3H3,(H2,14,19).
What are the key properties of 6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide?
6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide has a molecular weight of 276.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).