1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea

C15H19N5S — CID 8619367

IUPAC1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
SMILESCc1ccc(C)c(NC(=S)NNc2nc(C)cc(C)n2)c1
InChIInChI=1S/C15H19N5S/c1-9-5-6-10(2)13(7-9)18-15(21)20-19-14-16-11(3)8-12(4)17-14/h5-8H,1-4H3,(H,16,17,19)(H2,18,20,21)
InChIKeyGZROPEHFGRXKEF-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.02
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea

1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea (PubChem CID 8619367) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
PubChem CID8619367
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
SMILESCc1ccc(C)c(NC(=S)NNc2nc(C)cc(C)n2)c1
InChIInChI=1S/C15H19N5S/c1-9-5-6-10(2)13(7-9)18-15(21)20-19-14-16-11(3)8-12(4)17-14/h5-8H,1-4H3,(H,16,17,19)(H2,18,20,21)
InChIKeyGZROPEHFGRXKEF-UHFFFAOYSA-N
XLogP3.02
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_G(5)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
CID 8655412
1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea
CID 8655396
1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682794
1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
CID 17089620
1-(2,5-dimethylphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 8001075
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
CID 17089248
N-(2,5-dimethylphenyl)-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318959
1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 7028878
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea (CID 8619367) is 1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea is Cc1ccc(C)c(NC(=S)NNc2nc(C)cc(C)n2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea?
The InChIKey is GZROPEHFGRXKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-9-5-6-10(2)13(7-9)18-15(21)20-19-14-16-11(3)8-12(4)17-14/h5-8H,1-4H3,(H,16,17,19)(H2,18,20,21).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea?
1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea has a molecular weight of 301.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea is sourced from PubChem (CID 8619367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).