1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea

C11H16N6O3S — CID 19575569

IUPAC1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NNC(=S)NC1CCCC1
InChIInChI=1S/C11H16N6O3S/c1-16-9(8(6-12-16)17(19)20)10(18)14-15-11(21)13-7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,14,18)(H2,13,15,21)
InChIKeyIARKIZKIEWFLKA-UHFFFAOYSA-N
MW312.36 g/mol
LogP0.38
Rot. Bonds3

About 1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea

1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea (PubChem CID 19575569) has the molecular formula C11H16N6O3S and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea
PubChem CID19575569
Molecular FormulaC11H16N6O3S
Molecular Weight312.36 g/mol
Exact Mass312.10
IUPAC Name1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NNC(=S)NC1CCCC1
InChIInChI=1S/C11H16N6O3S/c1-16-9(8(6-12-16)17(19)20)10(18)14-15-11(21)13-7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,14,18)(H2,13,15,21)
InChIKeyIARKIZKIEWFLKA-UHFFFAOYSA-N
XLogP0.38
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 50.38
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-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea (CID 19575569) is 1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea is Cn1ncc([N+](=O)[O-])c1C(=O)NNC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea?
The InChIKey is IARKIZKIEWFLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3S/c1-16-9(8(6-12-16)17(19)20)10(18)14-15-11(21)13-7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,14,18)(H2,13,15,21).
What are the key properties of 1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea?
1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea has a molecular weight of 312.36 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 19575569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).