1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea

C15H13BrFN3S — CID 2418996

IUPAC1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea
SMILESC=C(NNC(=S)Nc1ccccc1F)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrFN3S/c1-10(11-6-8-12(16)9-7-11)19-20-15(21)18-14-5-3-2-4-13(14)17/h2-9,19H,1H2,(H2,18,20,21)
InChIKeyLYTRIYKAXDZZAS-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.05
Rot. Bonds4

About 1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea

1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea (PubChem CID 2418996) has the molecular formula C15H13BrFN3S and a molecular weight of 366.26 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea
PubChem CID2418996
Molecular FormulaC15H13BrFN3S
Molecular Weight366.26 g/mol
Exact Mass365.00
IUPAC Name1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea
SMILESC=C(NNC(=S)Nc1ccccc1F)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrFN3S/c1-10(11-6-8-12(16)9-7-11)19-20-15(21)18-14-5-3-2-4-13(14)17/h2-9,19H,1H2,(H2,18,20,21)
InChIKeyLYTRIYKAXDZZAS-UHFFFAOYSA-N
XLogP4.05
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea (CID 2418996) is 1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea is C=C(NNC(=S)Nc1ccccc1F)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea?
The InChIKey is LYTRIYKAXDZZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3S/c1-10(11-6-8-12(16)9-7-11)19-20-15(21)18-14-5-3-2-4-13(14)17/h2-9,19H,1H2,(H2,18,20,21).
What are the key properties of 1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea?
1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea has a molecular weight of 366.26 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 2418996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).