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

C17H18N4O2S — CID 2955036

IUPAC1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCc3cc(C)n(C)n3)ccc12
InChIInChI=1S/C17H18N4O2S/c1-10-6-16(22)23-15-8-12(4-5-14(10)15)19-17(24)18-9-13-7-11(2)21(3)20-13/h4-8H,9H2,1-3H3,(H2,18,19,24)
InChIKeyYBLZDAIPDRFGQT-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.63
Rot. Bonds3

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

1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 2955036) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID2955036
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCc3cc(C)n(C)n3)ccc12
InChIInChI=1S/C17H18N4O2S/c1-10-6-16(22)23-15-8-12(4-5-14(10)15)19-17(24)18-9-13-7-11(2)21(3)20-13/h4-8H,9H2,1-3H3,(H2,18,19,24)
InChIKeyYBLZDAIPDRFGQT-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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Related Compounds

1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 17282045
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650890
1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
CID 19651148
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17297796
1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680130
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
CID 17270256
1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650553
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19687492
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1294943

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 2955036) is 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)NCc3cc(C)n(C)n3)ccc12.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is YBLZDAIPDRFGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-10-6-16(22)23-15-8-12(4-5-14(10)15)19-17(24)18-9-13-7-11(2)21(3)20-13/h4-8H,9H2,1-3H3,(H2,18,19,24).
What are the key properties of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-[(1,5-dimethylpyrazol-3-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-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 2955036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).