1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea

C15H22BrN3S — CID 3008848

IUPAC1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea
SMILESC[C@H](CNC(=S)Nc1ccc(Br)cn1)C1CCCCC1
InChIInChI=1S/C15H22BrN3S/c1-11(12-5-3-2-4-6-12)9-18-15(20)19-14-8-7-13(16)10-17-14/h7-8,10-12H,2-6,9H2,1H3,(H2,17,18,19,20)/t11-/m1/s1
InChIKeyFZRVFFSZGBFDBT-LLVKDONJSA-N
MW356.33 g/mol
LogP4.35
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea (PubChem CID 3008848) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea
PubChem CID3008848
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea
SMILESC[C@H](CNC(=S)Nc1ccc(Br)cn1)C1CCCCC1
InChIInChI=1S/C15H22BrN3S/c1-11(12-5-3-2-4-6-12)9-18-15(20)19-14-8-7-13(16)10-17-14/h7-8,10-12H,2-6,9H2,1H3,(H2,17,18,19,20)/t11-/m1/s1
InChIKeyFZRVFFSZGBFDBT-LLVKDONJSA-N
XLogP4.35
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea (CID 3008848) is 1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea is C[C@H](CNC(=S)Nc1ccc(Br)cn1)C1CCCCC1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea?
The InChIKey is FZRVFFSZGBFDBT-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-11(12-5-3-2-4-6-12)9-18-15(20)19-14-8-7-13(16)10-17-14/h7-8,10-12H,2-6,9H2,1H3,(H2,17,18,19,20)/t11-/m1/s1.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea has a molecular weight of 356.33 g/mol, XLogP of 4.35, 4 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-[(2S)-2-cyclohexylpropyl]thiourea is sourced from PubChem (CID 3008848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).