1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea

C17H18N4O2S — CID 17298073

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCc3cnn(C)c3C)ccc12
InChIInChI=1S/C17H18N4O2S/c1-10-6-16(22)23-15-7-13(4-5-14(10)15)20-17(24)18-8-12-9-19-21(3)11(12)2/h4-7,9H,8H2,1-3H3,(H2,18,20,24)
InChIKeyWMIBFGKIGAHUBE-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.63
Rot. Bonds3

About 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 17298073) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID17298073
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCc3cnn(C)c3C)ccc12
InChIInChI=1S/C17H18N4O2S/c1-10-6-16(22)23-15-7-13(4-5-14(10)15)20-17(24)18-8-12-9-19-21(3)11(12)2/h4-7,9H,8H2,1-3H3,(H2,18,20,24)
InChIKeyWMIBFGKIGAHUBE-UHFFFAOYSA-N
XLogP2.63
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 17298073) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)NCc3cnn(C)c3C)ccc12.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is WMIBFGKIGAHUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-10-6-16(22)23-15-7-13(4-5-14(10)15)20-17(24)18-8-12-9-19-21(3)11(12)2/h4-7,9H,8H2,1-3H3,(H2,18,20,24).
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 342.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 17298073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).