1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea

C13H18N8O3S — CID 4777067

IUPAC1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2cc([N+](=O)[O-])cn2)c1C
InChIInChI=1S/C13H18N8O3S/c1-3-20-9(2)11(7-15-20)16-13(25)18-17-12(22)4-5-19-8-10(6-14-19)21(23)24/h6-8H,3-5H2,1-2H3,(H,17,22)(H2,16,18,25)
InChIKeyASSHHYNMALQMJN-UHFFFAOYSA-N
MW366.41 g/mol
LogP0.72
Rot. Bonds6

About 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea

1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea (PubChem CID 4777067) 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-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea
PubChem CID4777067
Molecular FormulaC13H18N8O3S
Molecular Weight366.41 g/mol
Exact Mass366.12
IUPAC Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2cc([N+](=O)[O-])cn2)c1C
InChIInChI=1S/C13H18N8O3S/c1-3-20-9(2)11(7-15-20)16-13(25)18-17-12(22)4-5-19-8-10(6-14-19)21(23)24/h6-8H,3-5H2,1-2H3,(H,17,22)(H2,16,18,25)
InChIKeyASSHHYNMALQMJN-UHFFFAOYSA-N
XLogP0.72
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.72
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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Related Compounds

CID 1767900
CID 1767900
CID 1769116
CID 1769116
CID 4766336
CID 4766336
CID 3461296
CID 3461296
CID 3565184
CID 3565184
CID 4773855
CID 4773855
CID 4774937
CID 4774937
CID 4777069
CID 4777069
CID 4777083
CID 4777083
CID 4777088
CID 4777088
CID 4777095
CID 4777095
CID 4777126
CID 4777126

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea (CID 4777067) is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea is CCn1ncc(NC(=S)NNC(=O)CCn2cc([N+](=O)[O-])cn2)c1C.
What is the InChIKey of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea?
The InChIKey is ASSHHYNMALQMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O3S/c1-3-20-9(2)11(7-15-20)16-13(25)18-17-12(22)4-5-19-8-10(6-14-19)21(23)24/h6-8H,3-5H2,1-2H3,(H,17,22)(H2,16,18,25).
What are the key properties of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea?
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea has a molecular weight of 366.41 g/mol, XLogP of 0.72, 6 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-[3-(4-nitropyrazol-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 4777067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).