1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea

C14H14BrN3S — CID 3002360

IUPAC1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(Br)cn1)c1ccccc1
InChIInChI=1S/C14H14BrN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h2-10H,1H3,(H2,16,17,18,19)/t10-/m1/s1
InChIKeyWMEZMEPKDSDHFN-SNVBAGLBSA-N
MW336.26 g/mol
LogP3.89
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 3002360) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea
PubChem CID3002360
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(Br)cn1)c1ccccc1
InChIInChI=1S/C14H14BrN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h2-10H,1H3,(H2,16,17,18,19)/t10-/m1/s1
InChIKeyWMEZMEPKDSDHFN-SNVBAGLBSA-N
XLogP3.89
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea (CID 3002360) is 1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea is C[C@@H](NC(=S)Nc1ccc(Br)cn1)c1ccccc1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is WMEZMEPKDSDHFN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h2-10H,1H3,(H2,16,17,18,19)/t10-/m1/s1.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 336.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 3002360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).