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

C28H24Br2ClFN6S2 — CID 87979064

IUPAC3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea
SMILESFc1ccccc1CCN(C(=S)Nc1ccc(Br)cn1)N(CCc1ccccc1Cl)C(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C28H24Br2ClFN6S2/c29-21-9-11-25(33-17-21)35-27(39)37(15-13-19-5-1-3-7-23(19)31)38(16-14-20-6-2-4-8-24(20)32)28(40)36-26-12-10-22(30)18-34-26/h1-12,17-18H,13-16H2,(H,33,35,39)(H,34,36,40)
InChIKeyRBPVVOAUDLMUBA-UHFFFAOYSA-N
MW722.94 g/mol
LogP7.89
Rot. Bonds8

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

3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea (PubChem CID 87979064) has the molecular formula C28H24Br2ClFN6S2 and a molecular weight of 722.94 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea
PubChem CID87979064
Molecular FormulaC28H24Br2ClFN6S2
Molecular Weight722.94 g/mol
Exact Mass719.95
IUPAC Name3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea
SMILESFc1ccccc1CCN(C(=S)Nc1ccc(Br)cn1)N(CCc1ccccc1Cl)C(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C28H24Br2ClFN6S2/c29-21-9-11-25(33-17-21)35-27(39)37(15-13-19-5-1-3-7-23(19)31)38(16-14-20-6-2-4-8-24(20)32)28(40)36-26-12-10-22(30)18-34-26/h1-12,17-18H,13-16H2,(H,33,35,39)(H,34,36,40)
InChIKeyRBPVVOAUDLMUBA-UHFFFAOYSA-N
XLogP7.89
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea (CID 87979064) is 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea is Fc1ccccc1CCN(C(=S)Nc1ccc(Br)cn1)N(CCc1ccccc1Cl)C(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea?
The InChIKey is RBPVVOAUDLMUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2ClFN6S2/c29-21-9-11-25(33-17-21)35-27(39)37(15-13-19-5-1-3-7-23(19)31)38(16-14-20-6-2-4-8-24(20)32)28(40)36-26-12-10-22(30)18-34-26/h1-12,17-18H,13-16H2,(H,33,35,39)(H,34,36,40).
What are the key properties of 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea?
3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea has a molecular weight of 722.94 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 87979064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).