3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea

C14H13BrClN3OS — CID 87905627

IUPAC3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea
SMILESO=C(Nc1ccc(Br)cn1)N(S)C(Cl)Cc1ccccc1
InChIInChI=1S/C14H13BrClN3OS/c15-11-6-7-13(17-9-11)18-14(20)19(21)12(16)8-10-4-2-1-3-5-10/h1-7,9,12,21H,8H2,(H,17,18,20)
InChIKeyRBADFPUQTDRJBT-UHFFFAOYSA-N
MW386.70 g/mol
LogP4.33
Rot. Bonds4

About 3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea

3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea (PubChem CID 87905627) has the molecular formula C14H13BrClN3OS and a molecular weight of 386.70 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea
PubChem CID87905627
Molecular FormulaC14H13BrClN3OS
Molecular Weight386.70 g/mol
Exact Mass384.97
IUPAC Name3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea
SMILESO=C(Nc1ccc(Br)cn1)N(S)C(Cl)Cc1ccccc1
InChIInChI=1S/C14H13BrClN3OS/c15-11-6-7-13(17-9-11)18-14(20)19(21)12(16)8-10-4-2-1-3-5-10/h1-7,9,12,21H,8H2,(H,17,18,20)
InChIKeyRBADFPUQTDRJBT-UHFFFAOYSA-N
XLogP4.33
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.70
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea (CID 87905627) is 3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea is O=C(Nc1ccc(Br)cn1)N(S)C(Cl)Cc1ccccc1.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea?
The InChIKey is RBADFPUQTDRJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3OS/c15-11-6-7-13(17-9-11)18-14(20)19(21)12(16)8-10-4-2-1-3-5-10/h1-7,9,12,21H,8H2,(H,17,18,20).
What are the key properties of 3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea?
3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea has a molecular weight of 386.70 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-1-(1-chloro-2-phenylethyl)-1-sulfanylurea is sourced from PubChem (CID 87905627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).