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

C17H21N5OS — CID 100564966

IUPAC1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea
SMILESCCOc1ccc(Nc2cc(C)nc(NC(=S)NC3CC3)n2)cc1
InChIInChI=1S/C17H21N5OS/c1-3-23-14-8-6-12(7-9-14)19-15-10-11(2)18-16(21-15)22-17(24)20-13-4-5-13/h6-10,13H,3-5H2,1-2H3,(H3,18,19,20,21,22,24)
InChIKeyWQHRHZOFYFYOKD-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.38
Rot. Bonds6

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

1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea (PubChem CID 100564966) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea
PubChem CID100564966
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea
SMILESCCOc1ccc(Nc2cc(C)nc(NC(=S)NC3CC3)n2)cc1
InChIInChI=1S/C17H21N5OS/c1-3-23-14-8-6-12(7-9-14)19-15-10-11(2)18-16(21-15)22-17(24)20-13-4-5-13/h6-10,13H,3-5H2,1-2H3,(H3,18,19,20,21,22,24)
InChIKeyWQHRHZOFYFYOKD-UHFFFAOYSA-N
XLogP3.38
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.38
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-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea
CID 100564852
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
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
4-N-(4-ethoxyphenyl)-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908783
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
2-N-(2,5-dimethylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928127
1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089128
2-N-(4-ethoxyphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906938

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea (CID 100564966) is 1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea is CCOc1ccc(Nc2cc(C)nc(NC(=S)NC3CC3)n2)cc1.
What is the InChIKey of 1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea?
The InChIKey is WQHRHZOFYFYOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-3-23-14-8-6-12(7-9-14)19-15-10-11(2)18-16(21-15)22-17(24)20-13-4-5-13/h6-10,13H,3-5H2,1-2H3,(H3,18,19,20,21,22,24).
What are the key properties of 1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea?
1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea has a molecular weight of 343.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100564966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).