1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea

C18H14FN3O3S — CID 25483598

IUPAC1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H14FN3O3S/c19-13-8-6-12(7-9-13)17(16-5-2-10-26-16)21-18(23)20-14-3-1-4-15(11-14)22(24)25/h1-11,17H,(H2,20,21,23)/t17-/m0/s1
InChIKeyYMCMKABMAOHKKW-KRWDZBQOSA-N
MW371.39 g/mol
LogP4.71
Rot. Bonds5

About 1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea

1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea (PubChem CID 25483598) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea
PubChem CID25483598
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H14FN3O3S/c19-13-8-6-12(7-9-13)17(16-5-2-10-26-16)21-18(23)20-14-3-1-4-15(11-14)22(24)25/h1-11,17H,(H2,20,21,23)/t17-/m0/s1
InChIKeyYMCMKABMAOHKKW-KRWDZBQOSA-N
XLogP4.71
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea (CID 25483598) is 1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea?
The InChIKey is YMCMKABMAOHKKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c19-13-8-6-12(7-9-13)17(16-5-2-10-26-16)21-18(23)20-14-3-1-4-15(11-14)22(24)25/h1-11,17H,(H2,20,21,23)/t17-/m0/s1.
What are the key properties of 1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea?
1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea has a molecular weight of 371.39 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 25483598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).