1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea

C14H13Br2N3S — CID 3002299

IUPAC1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea
SMILESS=C(NCCc1ccc(Br)cc1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H13Br2N3S/c15-11-3-1-10(2-4-11)7-8-17-14(20)19-13-6-5-12(16)9-18-13/h1-6,9H,7-8H2,(H2,17,18,19,20)
InChIKeyXNKNFYFBQGCHKH-UHFFFAOYSA-N
MW415.15 g/mol
LogP4.14
Rot. Bonds4

About 1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea

1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea (PubChem CID 3002299) has the molecular formula C14H13Br2N3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea
PubChem CID3002299
Molecular FormulaC14H13Br2N3S
Molecular Weight415.15 g/mol
Exact Mass412.92
IUPAC Name1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea
SMILESS=C(NCCc1ccc(Br)cc1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H13Br2N3S/c15-11-3-1-10(2-4-11)7-8-17-14(20)19-13-6-5-12(16)9-18-13/h1-6,9H,7-8H2,(H2,17,18,19,20)
InChIKeyXNKNFYFBQGCHKH-UHFFFAOYSA-N
XLogP4.14
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea (CID 3002299) is 1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea is S=C(NCCc1ccc(Br)cc1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea?
The InChIKey is XNKNFYFBQGCHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3S/c15-11-3-1-10(2-4-11)7-8-17-14(20)19-13-6-5-12(16)9-18-13/h1-6,9H,7-8H2,(H2,17,18,19,20).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea?
1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea has a molecular weight of 415.15 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea is sourced from PubChem (CID 3002299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).