1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea

C13H13FN6O3S — CID 4748277

IUPAC1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13FN6O3S/c1-7-10(20(22)23)11(19(2)18-7)12(21)16-17-13(24)15-9-5-3-8(14)4-6-9/h3-6H,1-2H3,(H,16,21)(H2,15,17,24)
InChIKeyWUSIWCPLHOMLPS-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.41
Rot. Bonds3

About 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea

1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea (PubChem CID 4748277) has the molecular formula C13H13FN6O3S and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea
PubChem CID4748277
Molecular FormulaC13H13FN6O3S
Molecular Weight352.35 g/mol
Exact Mass352.08
IUPAC Name1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13FN6O3S/c1-7-10(20(22)23)11(19(2)18-7)12(21)16-17-13(24)15-9-5-3-8(14)4-6-9/h3-6H,1-2H3,(H,16,21)(H2,15,17,24)
InChIKeyWUSIWCPLHOMLPS-UHFFFAOYSA-N
XLogP1.41
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'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-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea (CID 4748277) is 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea is Cc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is WUSIWCPLHOMLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O3S/c1-7-10(20(22)23)11(19(2)18-7)12(21)16-17-13(24)15-9-5-3-8(14)4-6-9/h3-6H,1-2H3,(H,16,21)(H2,15,17,24).
What are the key properties of 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 352.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 4748277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).