1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea

C15H14FN3O2S — CID 2955507

IUPAC1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14FN3O2S/c1-10-2-7-13(14(8-10)19(20)21)18-15(22)17-9-11-3-5-12(16)6-4-11/h2-8H,9H2,1H3,(H2,17,18,22)
InChIKeyFCVIXCALCKIXCJ-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.53
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea

1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea (PubChem CID 2955507) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea
PubChem CID2955507
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14FN3O2S/c1-10-2-7-13(14(8-10)19(20)21)18-15(22)17-9-11-3-5-12(16)6-4-11/h2-8H,9H2,1H3,(H2,17,18,22)
InChIKeyFCVIXCALCKIXCJ-UHFFFAOYSA-N
XLogP3.53
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea (CID 2955507) is 1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea is Cc1ccc(NC(=S)NCc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea?
The InChIKey is FCVIXCALCKIXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c1-10-2-7-13(14(8-10)19(20)21)18-15(22)17-9-11-3-5-12(16)6-4-11/h2-8H,9H2,1H3,(H2,17,18,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea has a molecular weight of 319.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(4-methyl-2-nitrophenyl)thiourea is sourced from PubChem (CID 2955507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).