methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate

C11H12N4O2S — CID 157046721

IUPACmethyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate
SMILESCNC(=S)Nc1cc(C(=O)OC)c2cn[nH]c2c1
InChIInChI=1S/C11H12N4O2S/c1-12-11(18)14-6-3-7(10(16)17-2)8-5-13-15-9(8)4-6/h3-5H,1-2H3,(H,13,15)(H2,12,14,18)
InChIKeyWIJBJMUZNGEHIO-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.27
Rot. Bonds2

About methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate

methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate (PubChem CID 157046721) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate
PubChem CID157046721
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate
SMILESCNC(=S)Nc1cc(C(=O)OC)c2cn[nH]c2c1
InChIInChI=1S/C11H12N4O2S/c1-12-11(18)14-6-3-7(10(16)17-2)8-5-13-15-9(8)4-6/h3-5H,1-2H3,(H,13,15)(H2,12,14,18)
InChIKeyWIJBJMUZNGEHIO-UHFFFAOYSA-N
XLogP1.27
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxycarbonyl-1H-indazol-6-yl)prop-2-enoic acid
CID 169461051
methyl 4-amino-5-bromo-1H-indazole-6-carboxylate
CID 142345968
methyl 6-(4-methoxy-4-oxobut-1-ynyl)-1H-indazole-4-carboxylate
CID 170470426
methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate
CID 171880442
methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate
CID 167501849
methyl 5-methoxy-1H-indazole-6-carboxylate
CID 76846397
methyl 6-methoxy-1H-indazole-5-carboxylate
CID 131750256
1-(4-methyl-1H-indazol-6-yl)-3-(1H-pyrazol-5-yl)urea
CID 166226374
methyl 4-nitro-1H-indazole-6-carboxylate
CID 24728064
1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea
CID 2396748
methyl 6-(phenylcarbamoylamino)-1H-indole-4-carboxylate
CID 166209612
methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate
CID 121088219

Frequently Asked Questions

What is the IUPAC name of methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate?
The IUPAC name of methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate (CID 157046721) is methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate.
What is the SMILES notation for methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate?
The canonical SMILES for methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate is CNC(=S)Nc1cc(C(=O)OC)c2cn[nH]c2c1.
What is the InChIKey of methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate?
The InChIKey is WIJBJMUZNGEHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-12-11(18)14-6-3-7(10(16)17-2)8-5-13-15-9(8)4-6/h3-5H,1-2H3,(H,13,15)(H2,12,14,18).
What are the key properties of methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate?
methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(methylcarbamothioylamino)-1H-indazole-4-carboxylate is sourced from PubChem (CID 157046721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).