1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea

C17H20N6O2S — CID 143842587

IUPAC1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea
SMILESCCOc1ccc(NC(=S)NC)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C17H20N6O2S/c1-5-25-12-7-6-10(19-17(26)18-3)8-11(12)15-20-13-9(2)22-23(4)14(13)16(24)21-15/h6-8H,5H2,1-4H3,(H2,18,19,26)(H,20,21,24)
InChIKeyRLKKUMFUBVQXHD-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.95
Rot. Bonds4

About 1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea

1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea (PubChem CID 143842587) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea
PubChem CID143842587
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea
SMILESCCOc1ccc(NC(=S)NC)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C17H20N6O2S/c1-5-25-12-7-6-10(19-17(26)18-3)8-11(12)15-20-13-9(2)22-23(4)14(13)16(24)21-15/h6-8H,5H2,1-4H3,(H2,18,19,26)(H,20,21,24)
InChIKeyRLKKUMFUBVQXHD-UHFFFAOYSA-N
XLogP1.95
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide
CID 143842574
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]-2-methylguanidine
CID 143842589
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-ethylguanidine
CID 135885069
N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide
CID 143842562
N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]piperidine-1-carboxamide
CID 139700762
phenyl N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-ethoxyphenyl]carbamate
CID 139700751
3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide
CID 136645447
methyl 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]cyclobutane-1-carboxylate
CID 163397443
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]urea
CID 135503843
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
N,2-dimethyl-2-(methylamino)propanamide;2-(2-ethoxy-5-methylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;formaldehyde
CID 143281999

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea?
The IUPAC name of 1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea (CID 143842587) is 1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea?
The canonical SMILES for 1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea is CCOc1ccc(NC(=S)NC)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea?
The InChIKey is RLKKUMFUBVQXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-5-25-12-7-6-10(19-17(26)18-3)8-11(12)15-20-13-9(2)22-23(4)14(13)16(24)21-15/h6-8H,5H2,1-4H3,(H2,18,19,26)(H,20,21,24).
What are the key properties of 1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea?
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea has a molecular weight of 372.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea is sourced from PubChem (CID 143842587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).