1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea

C12H11BrClN3S2 — CID 3003355

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

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea (PubChem CID 3003355) has the molecular formula C12H11BrClN3S2 and a molecular weight of 376.73 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea
PubChem CID3003355
Molecular FormulaC12H11BrClN3S2
Molecular Weight376.73 g/mol
Exact Mass374.93
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea
SMILESS=C(NCCc1ccc(Br)s1)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H11BrClN3S2/c13-10-3-2-9(19-10)5-6-15-12(18)17-11-4-1-8(14)7-16-11/h1-4,7H,5-6H2,(H2,15,16,17,18)
InChIKeyWXRFDQOTVIUMFU-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea (CID 3003355) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea is S=C(NCCc1ccc(Br)s1)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea?
The InChIKey is WXRFDQOTVIUMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3S2/c13-10-3-2-9(19-10)5-6-15-12(18)17-11-4-1-8(14)7-16-11/h1-4,7H,5-6H2,(H2,15,16,17,18).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)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-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloro-2-pyridinyl)thiourea is sourced from PubChem (CID 3003355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).