[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea

C17H20N6O2S — CID 135513970

IUPAC[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea
SMILESCCCOc1ccc(NC(N)=S)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C17H20N6O2S/c1-4-7-25-12-6-5-10(19-17(18)26)8-11(12)14-20-15-13(16(24)21-14)9(2)22-23(15)3/h5-6,8H,4,7H2,1-3H3,(H3,18,19,26)(H,20,21,24)
InChIKeyNOPBWPLSUBLPKN-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.08
Rot. Bonds5

About [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea

[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea (PubChem CID 135513970) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea.

Molecular Properties

Compound Name[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea
PubChem CID135513970
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea
SMILESCCCOc1ccc(NC(N)=S)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C17H20N6O2S/c1-4-7-25-12-6-5-10(19-17(18)26)8-11(12)14-20-15-13(16(24)21-14)9(2)22-23(15)3/h5-6,8H,4,7H2,1-3H3,(H3,18,19,26)(H,20,21,24)
InChIKeyNOPBWPLSUBLPKN-UHFFFAOYSA-N
XLogP2.08
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea?
The IUPAC name of [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea (CID 135513970) is [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea.
What is the SMILES notation for [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea?
The canonical SMILES for [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea is CCCOc1ccc(NC(N)=S)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea?
The InChIKey is NOPBWPLSUBLPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-4-7-25-12-6-5-10(19-17(18)26)8-11(12)14-20-15-13(16(24)21-14)9(2)22-23(15)3/h5-6,8H,4,7H2,1-3H3,(H3,18,19,26)(H,20,21,24).
What are the key properties of [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea?
[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea has a molecular weight of 372.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiourea is sourced from PubChem (CID 135513970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).