1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea

C20H24N4O3S2 — CID 86665446

IUPAC1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea
SMILESCOc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2c1cnn2CC(C)C
InChIInChI=1S/C20H24N4O3S2/c1-13(2)12-24-18-7-5-6-16(15(18)11-21-24)22-20(28)23-17-10-14(29(4,25)26)8-9-19(17)27-3/h5-11,13H,12H2,1-4H3,(H2,22,23,28)
InChIKeyMYGFYDLCRNUBGP-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.91
Rot. Bonds6

About 1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea

1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea (PubChem CID 86665446) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea
PubChem CID86665446
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea
SMILESCOc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2c1cnn2CC(C)C
InChIInChI=1S/C20H24N4O3S2/c1-13(2)12-24-18-7-5-6-16(15(18)11-21-24)22-20(28)23-17-10-14(29(4,25)26)8-9-19(17)27-3/h5-11,13H,12H2,1-4H3,(H2,22,23,28)
InChIKeyMYGFYDLCRNUBGP-UHFFFAOYSA-N
XLogP3.91
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 86665448
N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 87945797
1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea
CID 86665478
(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
1-(2-methylpropyl)indazol-4-ol
CID 174914628
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea
CID 86665418
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
N-[2-methoxy-5-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 27211549
(1-ethyl-4-methoxypyrazol-5-yl)-(3-methylsulfonylphenyl)methanone
CID 115810193

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea?
The IUPAC name of 1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea (CID 86665446) is 1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea is COc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2c1cnn2CC(C)C.
What is the InChIKey of 1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea?
The InChIKey is MYGFYDLCRNUBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-13(2)12-24-18-7-5-6-16(15(18)11-21-24)22-20(28)23-17-10-14(29(4,25)26)8-9-19(17)27-3/h5-11,13H,12H2,1-4H3,(H2,22,23,28).
What are the key properties of 1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea?
1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea has a molecular weight of 432.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea is sourced from PubChem (CID 86665446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).