1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea

C15H19N5OS — CID 100564852

IUPAC1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea
SMILESCCOc1ccc(Nc2cc(C)nc(NC(=S)NC)n2)cc1
InChIInChI=1S/C15H19N5OS/c1-4-21-12-7-5-11(6-8-12)18-13-9-10(2)17-14(19-13)20-15(22)16-3/h5-9H,4H2,1-3H3,(H3,16,17,18,19,20,22)
InChIKeyGRPGRTNRTZTWAI-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.84
Rot. Bonds5

About 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea

1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea (PubChem CID 100564852) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea
PubChem CID100564852
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea
SMILESCCOc1ccc(Nc2cc(C)nc(NC(=S)NC)n2)cc1
InChIInChI=1S/C15H19N5OS/c1-4-21-12-7-5-11(6-8-12)18-13-9-10(2)17-14(19-13)20-15(22)16-3/h5-9H,4H2,1-3H3,(H3,16,17,18,19,20,22)
InChIKeyGRPGRTNRTZTWAI-UHFFFAOYSA-N
XLogP2.84
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea
CID 100564966
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[(2R)-pentan-2-yl]thiourea
CID 100565336
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea
CID 100565275
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133203178
(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
CID 100571301
4-N-(4-ethoxyphenyl)-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908783
2-N-(2,5-dimethylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928127
2-N-(4-ethoxyphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906938
2-N-(2,4-dimethoxyphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930871
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112930929
4-N-(2,4-dimethylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112927977
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea?
The IUPAC name of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea (CID 100564852) is 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea.
What is the SMILES notation for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea?
The canonical SMILES for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea is CCOc1ccc(Nc2cc(C)nc(NC(=S)NC)n2)cc1.
What is the InChIKey of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea?
The InChIKey is GRPGRTNRTZTWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-4-21-12-7-5-11(6-8-12)18-13-9-10(2)17-14(19-13)20-15(22)16-3/h5-9H,4H2,1-3H3,(H3,16,17,18,19,20,22).
What are the key properties of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea?
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea has a molecular weight of 317.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea is sourced from PubChem (CID 100564852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).