1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea

C13H18N8O3S — CID 4777088

IUPAC1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)c1C
InChIInChI=1S/C13H18N8O3S/c1-4-19-9(3)10(6-14-19)15-13(25)17-16-12(22)7-20-8(2)5-11(18-20)21(23)24/h5-6H,4,7H2,1-3H3,(H,16,22)(H2,15,17,25)
InChIKeyFMCJSURBXDYXKJ-UHFFFAOYSA-N
MW366.41 g/mol
LogP0.64
Rot. Bonds5

About 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea

1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 4777088) has the molecular formula C13H18N8O3S and a molecular weight of 366.41 g/mol. Its IUPAC name is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea
PubChem CID4777088
Molecular FormulaC13H18N8O3S
Molecular Weight366.41 g/mol
Exact Mass366.12
IUPAC Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)c1C
InChIInChI=1S/C13H18N8O3S/c1-4-19-9(3)10(6-14-19)15-13(25)17-16-12(22)7-20-8(2)5-11(18-20)21(23)24/h5-6H,4,7H2,1-3H3,(H,16,22)(H2,15,17,25)
InChIKeyFMCJSURBXDYXKJ-UHFFFAOYSA-N
XLogP0.64
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea (CID 4777088) is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea is CCn1ncc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)c1C.
What is the InChIKey of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is FMCJSURBXDYXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O3S/c1-4-19-9(3)10(6-14-19)15-13(25)17-16-12(22)7-20-8(2)5-11(18-20)21(23)24/h5-6H,4,7H2,1-3H3,(H,16,22)(H2,15,17,25).
What are the key properties of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea?
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 366.41 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 4777088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).