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

C12H11BrClN3S2 — CID 11474357

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea
SMILESS=C(NCCc1ccc(Cl)s1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H11BrClN3S2/c13-8-1-4-11(16-7-8)17-12(18)15-6-5-9-2-3-10(14)19-9/h1-4,7H,5-6H2,(H2,15,16,17,18)
InChIKeyDXJBZOPFXULJGA-UHFFFAOYSA-N
MW376.73 g/mol
LogP4.09
Rot. Bonds4

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

1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea (PubChem CID 11474357) has the molecular formula C12H11BrClN3S2 and a molecular weight of 376.73 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea
PubChem CID11474357
Molecular FormulaC12H11BrClN3S2
Molecular Weight376.73 g/mol
Exact Mass374.93
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea
SMILESS=C(NCCc1ccc(Cl)s1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H11BrClN3S2/c13-8-1-4-11(16-7-8)17-12(18)15-6-5-9-2-3-10(14)19-9/h1-4,7H,5-6H2,(H2,15,16,17,18)
InChIKeyDXJBZOPFXULJGA-UHFFFAOYSA-N
XLogP4.09
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.73
LogP ≤ 54.09
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

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CID 2429552
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1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea
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1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea
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1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
CID 3001125
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]pyridine-2-carboxamide
CID 62998517
1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea
CID 3001142
N-[2-(5-chlorothiophen-2-yl)ethyl]-5-hydrazinylpyrazine-2-carboxamide
CID 114139758
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
1-(5-bromo-2-pyridinyl)-3-[2-(7-chloro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
CID 3003042

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea (CID 11474357) is 1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea is S=C(NCCc1ccc(Cl)s1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea?
The InChIKey is DXJBZOPFXULJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3S2/c13-8-1-4-11(16-7-8)17-12(18)15-6-5-9-2-3-10(14)19-9/h1-4,7H,5-6H2,(H2,15,16,17,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea has a molecular weight of 376.73 g/mol, XLogP of 4.09, 4 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-[2-(5-chlorothiophen-2-yl)ethyl]thiourea is sourced from PubChem (CID 11474357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).