1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea

C22H24FN5OS — CID 133203178

IUPAC1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea
SMILESCCOc1ccc(Nc2cc(C)nc(NC(=S)NC(C)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H24FN5OS/c1-4-29-19-11-9-18(10-12-19)26-20-13-14(2)24-21(27-20)28-22(30)25-15(3)16-5-7-17(23)8-6-16/h5-13,15H,4H2,1-3H3,(H3,24,25,26,27,28,30)
InChIKeyISUDRFYRDADNEN-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.11
Rot. Bonds7

About 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea

1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea (PubChem CID 133203178) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea
PubChem CID133203178
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC Name1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea
SMILESCCOc1ccc(Nc2cc(C)nc(NC(=S)NC(C)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H24FN5OS/c1-4-29-19-11-9-18(10-12-19)26-20-13-14(2)24-21(27-20)28-22(30)25-15(3)16-5-7-17(23)8-6-16/h5-13,15H,4H2,1-3H3,(H3,24,25,26,27,28,30)
InChIKeyISUDRFYRDADNEN-UHFFFAOYSA-N
XLogP5.11
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.11
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

(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
CID 100571301
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-methylthiourea
CID 100564852
1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea
CID 100564966
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-(3-ethoxypropyl)thiourea
CID 100565275
6-N-(4-ethoxyphenyl)-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877881
4-N-(4-ethoxyphenyl)-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908783
1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea
CID 100565983
1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133215356
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908592
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea (CID 133203178) is 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea is CCOc1ccc(Nc2cc(C)nc(NC(=S)NC(C)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is ISUDRFYRDADNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5OS/c1-4-29-19-11-9-18(10-12-19)26-20-13-14(2)24-21(27-20)28-22(30)25-15(3)16-5-7-17(23)8-6-16/h5-13,15H,4H2,1-3H3,(H3,24,25,26,27,28,30).
What are the key properties of 1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea?
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 425.53 g/mol, XLogP of 5.11, 7 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-[1-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 133203178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).