6-(benzylamino)-2-methylpyrimidine-4-carbothioamide

C13H14N4S — CID 130655265

IUPAC6-(benzylamino)-2-methylpyrimidine-4-carbothioamide
SMILESCc1nc(NCc2ccccc2)cc(C(N)=S)n1
InChIInChI=1S/C13H14N4S/c1-9-16-11(13(14)18)7-12(17-9)15-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,18)(H,15,16,17)
InChIKeyDOPKWBKIRNNWLE-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.03
Rot. Bonds4

About 6-(benzylamino)-2-methylpyrimidine-4-carbothioamide

6-(benzylamino)-2-methylpyrimidine-4-carbothioamide (PubChem CID 130655265) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 6-(benzylamino)-2-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-(benzylamino)-2-methylpyrimidine-4-carbothioamide
PubChem CID130655265
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name6-(benzylamino)-2-methylpyrimidine-4-carbothioamide
SMILESCc1nc(NCc2ccccc2)cc(C(N)=S)n1
InChIInChI=1S/C13H14N4S/c1-9-16-11(13(14)18)7-12(17-9)15-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,18)(H,15,16,17)
InChIKeyDOPKWBKIRNNWLE-UHFFFAOYSA-N
XLogP2.03
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.03
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-(benzylamino)-2-methylpyrimidine-4-carbothioamide?
The IUPAC name of 6-(benzylamino)-2-methylpyrimidine-4-carbothioamide (CID 130655265) is 6-(benzylamino)-2-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 6-(benzylamino)-2-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 6-(benzylamino)-2-methylpyrimidine-4-carbothioamide is Cc1nc(NCc2ccccc2)cc(C(N)=S)n1.
What is the InChIKey of 6-(benzylamino)-2-methylpyrimidine-4-carbothioamide?
The InChIKey is DOPKWBKIRNNWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9-16-11(13(14)18)7-12(17-9)15-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,18)(H,15,16,17).
What are the key properties of 6-(benzylamino)-2-methylpyrimidine-4-carbothioamide?
6-(benzylamino)-2-methylpyrimidine-4-carbothioamide has a molecular weight of 258.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-2-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 130655265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).