methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate

C7H11N5O4S2 — CID 114463679

IUPACmethyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1c(C(N)=S)cnn1C
InChIInChI=1S/C7H11N5O4S2/c1-12-6(4(3-9-12)5(8)17)10-18(14,15)11-7(13)16-2/h3,10H,1-2H3,(H2,8,17)(H,11,13)
InChIKeyQALKAHREWJDQKS-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.93
Rot. Bonds4

About methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate

methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate (PubChem CID 114463679) has the molecular formula C7H11N5O4S2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate
PubChem CID114463679
Molecular FormulaC7H11N5O4S2
Molecular Weight293.33 g/mol
Exact Mass293.03
IUPAC Namemethyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1c(C(N)=S)cnn1C
InChIInChI=1S/C7H11N5O4S2/c1-12-6(4(3-9-12)5(8)17)10-18(14,15)11-7(13)16-2/h3,10H,1-2H3,(H2,8,17)(H,11,13)
InChIKeyQALKAHREWJDQKS-UHFFFAOYSA-N
XLogP-0.93
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate?
The IUPAC name of methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate (CID 114463679) is methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate.
What is the SMILES notation for methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate?
The canonical SMILES for methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate is COC(=O)NS(=O)(=O)Nc1c(C(N)=S)cnn1C.
What is the InChIKey of methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate?
The InChIKey is QALKAHREWJDQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O4S2/c1-12-6(4(3-9-12)5(8)17)10-18(14,15)11-7(13)16-2/h3,10H,1-2H3,(H2,8,17)(H,11,13).
What are the key properties of methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate?
methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate has a molecular weight of 293.33 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate is sourced from PubChem (CID 114463679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).