1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea

C13H20N6O3S — CID 17374574

IUPAC1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
SMILESCc1nn(C(C)C(=O)NNC(=S)NC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N6O3S/c1-8-11(19(21)22)7-18(17-8)9(2)12(20)15-16-13(23)14-10-5-3-4-6-10/h7,9-10H,3-6H2,1-2H3,(H,15,20)(H2,14,16,23)
InChIKeyDAFOIHXSFKNRQC-UHFFFAOYSA-N
MW340.41 g/mol
LogP1.10
Rot. Bonds4

About 1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea

1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea (PubChem CID 17374574) has the molecular formula C13H20N6O3S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
PubChem CID17374574
Molecular FormulaC13H20N6O3S
Molecular Weight340.41 g/mol
Exact Mass340.13
IUPAC Name1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
SMILESCc1nn(C(C)C(=O)NNC(=S)NC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N6O3S/c1-8-11(19(21)22)7-18(17-8)9(2)12(20)15-16-13(23)14-10-5-3-4-6-10/h7,9-10H,3-6H2,1-2H3,(H,15,20)(H2,14,16,23)
InChIKeyDAFOIHXSFKNRQC-UHFFFAOYSA-N
XLogP1.10
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea (CID 17374574) is 1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea is Cc1nn(C(C)C(=O)NNC(=S)NC2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea?
The InChIKey is DAFOIHXSFKNRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O3S/c1-8-11(19(21)22)7-18(17-8)9(2)12(20)15-16-13(23)14-10-5-3-4-6-10/h7,9-10H,3-6H2,1-2H3,(H,15,20)(H2,14,16,23).
What are the key properties of 1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea?
1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea has a molecular weight of 340.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 17374574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).