1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea

C8H13N5OS — CID 1231820

IUPAC1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCNC(=S)NNC(=O)Cn1ccc(C)n1
InChIInChI=1S/C8H13N5OS/c1-6-3-4-13(12-6)5-7(14)10-11-8(15)9-2/h3-4H,5H2,1-2H3,(H,10,14)(H2,9,11,15)
InChIKeyFWRMZHZXEDCUGH-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.68
Rot. Bonds2

About 1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea

1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 1231820) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
PubChem CID1231820
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCNC(=S)NNC(=O)Cn1ccc(C)n1
InChIInChI=1S/C8H13N5OS/c1-6-3-4-13(12-6)5-7(14)10-11-8(15)9-2/h3-4H,5H2,1-2H3,(H,10,14)(H2,9,11,15)
InChIKeyFWRMZHZXEDCUGH-UHFFFAOYSA-N
XLogP-0.68
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea (CID 1231820) is 1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea is CNC(=S)NNC(=O)Cn1ccc(C)n1.
What is the InChIKey of 1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is FWRMZHZXEDCUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c1-6-3-4-13(12-6)5-7(14)10-11-8(15)9-2/h3-4H,5H2,1-2H3,(H,10,14)(H2,9,11,15).
What are the key properties of 1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 227.29 g/mol, XLogP of -0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 1231820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).