2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide

C15H19N5S — CID 107547846

IUPAC2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2ccc(C)c(N(C)C)c2)n1
InChIInChI=1S/C15H19N5S/c1-9-5-6-11(8-13(9)20(3)4)18-15-17-10(2)7-12(19-15)14(16)21/h5-8H,1-4H3,(H2,16,21)(H,17,18,19)
InChIKeyJPHZLXGKBZHELU-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.54
Rot. Bonds4

About 2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide

2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547846) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide
PubChem CID107547846
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2ccc(C)c(N(C)C)c2)n1
InChIInChI=1S/C15H19N5S/c1-9-5-6-11(8-13(9)20(3)4)18-15-17-10(2)7-12(19-15)14(16)21/h5-8H,1-4H3,(H2,16,21)(H,17,18,19)
InChIKeyJPHZLXGKBZHELU-UHFFFAOYSA-N
XLogP2.54
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546512
2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547881
6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide
CID 107546239
6-methyl-2-(2,4,6-trimethylanilino)pyrimidine-4-carbothioamide
CID 107546191
3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide
CID 115377757
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
6-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-4-carbothioamide
CID 107546628
2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546249
2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547215
5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
CID 115377728
4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
CID 115377751
2-N-[3-(dimethylamino)-4-methylphenyl]-6-methylpyridine-2,3-diamine
CID 115376279

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide (CID 107547846) is 2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Nc2ccc(C)c(N(C)C)c2)n1.
What is the InChIKey of 2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide?
The InChIKey is JPHZLXGKBZHELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-9-5-6-11(8-13(9)20(3)4)18-15-17-10(2)7-12(19-15)14(16)21/h5-8H,1-4H3,(H2,16,21)(H,17,18,19).
What are the key properties of 2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide?
2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide has a molecular weight of 301.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).