1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea

C17H18BrN3S — CID 2357429

IUPAC1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea
SMILESC=C(NNC(=S)NCCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3S/c1-13(15-8-5-9-16(18)12-15)20-21-17(22)19-11-10-14-6-3-2-4-7-14/h2-9,12,20H,1,10-11H2,(H2,19,21,22)
InChIKeyLCXLHGVCTXDXFV-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.63
Rot. Bonds6

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

1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea (PubChem CID 2357429) has the molecular formula C17H18BrN3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea
PubChem CID2357429
Molecular FormulaC17H18BrN3S
Molecular Weight376.32 g/mol
Exact Mass375.04
IUPAC Name1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea
SMILESC=C(NNC(=S)NCCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3S/c1-13(15-8-5-9-16(18)12-15)20-21-17(22)19-11-10-14-6-3-2-4-7-14/h2-9,12,20H,1,10-11H2,(H2,19,21,22)
InChIKeyLCXLHGVCTXDXFV-UHFFFAOYSA-N
XLogP3.63
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.63
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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Related Compounds

1-benzyl-3-(1-phenylethenylamino)thiourea
CID 2143471
1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea
CID 2110623
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
3,5-dibromo-N-(2-phenylethyl)benzamide
CID 107980021
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
1-bromo-3-(3-phenylprop-1-en-2-yl)benzene
CID 174355940
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea
CID 2356018
N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
CID 17023803
N'-[1-(3-bromophenyl)ethenyl]furan-2-carbohydrazide
CID 4620798
1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4562245

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea (CID 2357429) is 1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea is C=C(NNC(=S)NCCc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea?
The InChIKey is LCXLHGVCTXDXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3S/c1-13(15-8-5-9-16(18)12-15)20-21-17(22)19-11-10-14-6-3-2-4-7-14/h2-9,12,20H,1,10-11H2,(H2,19,21,22).
What are the key properties of 1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea?
1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea has a molecular weight of 376.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2357429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).