1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea

C28H26Br2ClFN6S2 — CID 87979066

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea
SMILESFc1ccccc1CCNC(=S)Nc1ccc(Br)cn1.S=C(NCCc1ccccc1Cl)Nc1ccc(Br)cn1
InChIInChI=1S/C14H13BrClN3S.C14H13BrFN3S/c2*15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h2*1-6,9H,7-8H2,(H2,17,18,19,20)
InChIKeyMMJBNRIGJBHCML-UHFFFAOYSA-N
MW724.95 g/mol
LogP7.54
Rot. Bonds8

About 1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea (PubChem CID 87979066) has the molecular formula C28H26Br2ClFN6S2 and a molecular weight of 724.95 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea
PubChem CID87979066
Molecular FormulaC28H26Br2ClFN6S2
Molecular Weight724.95 g/mol
Exact Mass721.97
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea
SMILESFc1ccccc1CCNC(=S)Nc1ccc(Br)cn1.S=C(NCCc1ccccc1Cl)Nc1ccc(Br)cn1
InChIInChI=1S/C14H13BrClN3S.C14H13BrFN3S/c2*15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h2*1-6,9H,7-8H2,(H2,17,18,19,20)
InChIKeyMMJBNRIGJBHCML-UHFFFAOYSA-N
XLogP7.54
TPSA73.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea (CID 87979066) is 1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea is Fc1ccccc1CCNC(=S)Nc1ccc(Br)cn1.S=C(NCCc1ccccc1Cl)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
The InChIKey is MMJBNRIGJBHCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3S.C14H13BrFN3S/c2*15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h2*1-6,9H,7-8H2,(H2,17,18,19,20).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea has a molecular weight of 724.95 g/mol, XLogP of 7.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 87979066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).