1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea

C12H17BrN4S — CID 23500897

IUPAC1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea
SMILESCC(NC(=S)Nc1ccc(Br)cn1)N1CCCC1
InChIInChI=1S/C12H17BrN4S/c1-9(17-6-2-3-7-17)15-12(18)16-11-5-4-10(13)8-14-11/h4-5,8-9H,2-3,6-7H2,1H3,(H2,14,15,16,18)
InChIKeyWEWAWMWSDQMDSD-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.57
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea

1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea (PubChem CID 23500897) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea
PubChem CID23500897
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea
SMILESCC(NC(=S)Nc1ccc(Br)cn1)N1CCCC1
InChIInChI=1S/C12H17BrN4S/c1-9(17-6-2-3-7-17)15-12(18)16-11-5-4-10(13)8-14-11/h4-5,8-9H,2-3,6-7H2,1H3,(H2,14,15,16,18)
InChIKeyWEWAWMWSDQMDSD-UHFFFAOYSA-N
XLogP2.57
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea
CID 100564008
1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea
CID 19686352
1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea
CID 3008848
1-(5-bromo-2-pyridinyl)-3-propylthiourea
CID 17254872
N-(5-bromo-2-pyridinyl)-2-methylpropanamide
CID 14988412
1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100563839
N-(5-bromo-2-pyridinyl)pyrrole-1-carbothioamide
CID 11601604
N-(5-bromo-2-pyridinyl)-1-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]piperidine-4-carboxamide
CID 51961356
(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 100570925
3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 133203527
N-(5-bromo-2-pyridinyl)-4-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 99593327
N-(5-bromo-2-pyridinyl)-4-oxo-4-pyrrolidin-1-ylbut-2-enamide
CID 140720494

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea (CID 23500897) is 1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea is CC(NC(=S)Nc1ccc(Br)cn1)N1CCCC1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea?
The InChIKey is WEWAWMWSDQMDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-9(17-6-2-3-7-17)15-12(18)16-11-5-4-10(13)8-14-11/h4-5,8-9H,2-3,6-7H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea has a molecular weight of 329.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea is sourced from PubChem (CID 23500897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).