1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea

C11H12BrN5S — CID 3002123

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
SMILESS=C(NCCc1cnc[nH]1)Nc1ccc(Br)cn1
InChIInChI=1S/C11H12BrN5S/c12-8-1-2-10(15-5-8)17-11(18)14-4-3-9-6-13-7-16-9/h1-2,5-7H,3-4H2,(H,13,16)(H2,14,15,17,18)
InChIKeyFRQSUVUISAXHFH-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.10
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea (PubChem CID 3002123) has the molecular formula C11H12BrN5S and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
PubChem CID3002123
Molecular FormulaC11H12BrN5S
Molecular Weight326.22 g/mol
Exact Mass325.00
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
SMILESS=C(NCCc1cnc[nH]1)Nc1ccc(Br)cn1
InChIInChI=1S/C11H12BrN5S/c12-8-1-2-10(15-5-8)17-11(18)14-4-3-9-6-13-7-16-9/h1-2,5-7H,3-4H2,(H,13,16)(H2,14,15,17,18)
InChIKeyFRQSUVUISAXHFH-UHFFFAOYSA-N
XLogP2.10
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-4-azabenzimidazole
CID 911578
2-(1H-imidazol-2-yl)pyridine
CID 589313
Trovirdine
CID 3000870
2-(3-Bromophenyl)histamine
CID 23786499
Trovirdine hydrochloride
CID 5327620
2-((1H-imidazol-4-yl)methyl)pyridine
CID 9877454
6-bromo-2-methyl-1H-imidazo(4,5-b)pyridine
CID 1958572
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridyl)thiourea
CID 3001143
1-{3-[(4-Bromo-benzyl)-pyridin-2-yl-amino]-propyl}-3-[3-(1H-imidazol-4-yl)-propyl]-thiourea
CID 9872511
N*2*-[2-(1H-Imidazol-4-yl)-ethyl]-pyridine-2,5-diamine
CID 10081601
[2-(1H-Imidazol-4-yl)-ethyl]-(5-trifluoromethyl-pyridin-2-yl)-amine
CID 10083717
[2-(1H-Imidazol-4-yl)-ethyl]-pyridin-2-yl-amine
CID 10419983

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea (CID 3002123) is 1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea is S=C(NCCc1cnc[nH]1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The InChIKey is FRQSUVUISAXHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5S/c12-8-1-2-10(15-5-8)17-11(18)14-4-3-9-6-13-7-16-9/h1-2,5-7H,3-4H2,(H,13,16)(H2,14,15,17,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea has a molecular weight of 326.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea is sourced from PubChem (CID 3002123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).