2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide

C18H22Br2N4O2S2 — CID 162156898

IUPAC2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide
SMILESBr.NC(N)=S.Nc1nc(-c2ccccc2)cs1.O.O=C(CBr)c1ccccc1
InChIInChI=1S/C9H8N2S.C8H7BrO.CH4N2S.BrH.H2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;2-1(3)4;;/h1-6H,(H2,10,11);1-5H,6H2;(H4,2,3,4);1H;1H2
InChIKeyBPGOCJCQOZXSKL-UHFFFAOYSA-N
MW550.34 g/mol
LogP3.60
Rot. Bonds3

About 2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide

2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide (PubChem CID 162156898) has the molecular formula C18H22Br2N4O2S2 and a molecular weight of 550.34 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide
PubChem CID162156898
Molecular FormulaC18H22Br2N4O2S2
Molecular Weight550.34 g/mol
Exact Mass547.96
IUPAC Name2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide
SMILESBr.NC(N)=S.Nc1nc(-c2ccccc2)cs1.O.O=C(CBr)c1ccccc1
InChIInChI=1S/C9H8N2S.C8H7BrO.CH4N2S.BrH.H2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;2-1(3)4;;/h1-6H,(H2,10,11);1-5H,6H2;(H4,2,3,4);1H;1H2
InChIKeyBPGOCJCQOZXSKL-UHFFFAOYSA-N
XLogP3.60
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.34
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-phenylethanone;methane;4-phenyl-1,3-thiazol-2-amine;thiourea
CID 160546403
ethane;4-phenyl-1,3-thiazol-2-amine
CID 91233366
benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea
CID 159806483
3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71454260
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide
CID 161392591
aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone
CID 158312088
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
2-(4-phenyl-1,3-thiazol-2-yl)ethanethioamide
CID 724012
2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea
CID 161387525
4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71457823
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone
CID 3406773

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide?
The IUPAC name of 2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide (CID 162156898) is 2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide.
What is the SMILES notation for 2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide?
The canonical SMILES for 2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide is Br.NC(N)=S.Nc1nc(-c2ccccc2)cs1.O.O=C(CBr)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide?
The InChIKey is BPGOCJCQOZXSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S.C8H7BrO.CH4N2S.BrH.H2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;2-1(3)4;;/h1-6H,(H2,10,11);1-5H,6H2;(H4,2,3,4);1H;1H2.
What are the key properties of 2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide?
2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide has a molecular weight of 550.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide is sourced from PubChem (CID 162156898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).