1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea

C11H16N6O3S — CID 9429873

IUPAC1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O3S/c18-10(9-8(17(19)20)6-12-14-9)15-16-11(21)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,14)(H,15,18)(H2,13,16,21)
InChIKeyDMYPKRDKMAUGSL-UHFFFAOYSA-N
MW312.36 g/mol
LogP0.76
Rot. Bonds3

About 1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea

1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea (PubChem CID 9429873) has the molecular formula C11H16N6O3S and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea
PubChem CID9429873
Molecular FormulaC11H16N6O3S
Molecular Weight312.36 g/mol
Exact Mass312.10
IUPAC Name1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O3S/c18-10(9-8(17(19)20)6-12-14-9)15-16-11(21)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,14)(H,15,18)(H2,13,16,21)
InChIKeyDMYPKRDKMAUGSL-UHFFFAOYSA-N
XLogP0.76
TPSA124.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea (CID 9429873) is 1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea is O=C(NNC(=S)NC1CCCCC1)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of 1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea?
The InChIKey is DMYPKRDKMAUGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3S/c18-10(9-8(17(19)20)6-12-14-9)15-16-11(21)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,14)(H,15,18)(H2,13,16,21).
What are the key properties of 1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea?
1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea has a molecular weight of 312.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 9429873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).