2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane

C15H23BrN2S — CID 143147119

IUPAC2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane
SMILESC=CN/C(=N\C)SC(C)(C)c1ccc(Br)cc1.CC
InChIInChI=1S/C13H17BrN2S.C2H6/c1-5-16-12(15-4)17-13(2,3)10-6-8-11(14)9-7-10;1-2/h5-9H,1H2,2-4H3,(H,15,16);1-2H3
InChIKeyVPYOJCBCGYANMT-UHFFFAOYSA-N
MW343.33 g/mol
LogP5.16
Rot. Bonds3

About 2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane

2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane (PubChem CID 143147119) has the molecular formula C15H23BrN2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane.

Molecular Properties

Compound Name2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane
PubChem CID143147119
Molecular FormulaC15H23BrN2S
Molecular Weight343.33 g/mol
Exact Mass342.08
IUPAC Name2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane
SMILESC=CN/C(=N\C)SC(C)(C)c1ccc(Br)cc1.CC
InChIInChI=1S/C13H17BrN2S.C2H6/c1-5-16-12(15-4)17-13(2,3)10-6-8-11(14)9-7-10;1-2/h5-9H,1H2,2-4H3,(H,15,16);1-2H3
InChIKeyVPYOJCBCGYANMT-UHFFFAOYSA-N
XLogP5.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 4585844
2-{[(4-bromophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 1711664
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806760
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide
CID 45108488
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
CID 2806759
6-(3-Bromophenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-amine
CID 67025318
6-[(4-Bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
CID 6929867
(4-bromophenyl)methyl N'-ethylcarbamimidothioate
CID 8774912
(4-bromophenyl)methyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775017
(4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775018
(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
CID 8775212
(4-bromophenyl)methyl N'-propylcarbamimidothioate
CID 8775365

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane?
The IUPAC name of 2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane (CID 143147119) is 2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane.
What is the SMILES notation for 2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane?
The canonical SMILES for 2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane is C=CN/C(=N\C)SC(C)(C)c1ccc(Br)cc1.CC.
What is the InChIKey of 2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane?
The InChIKey is VPYOJCBCGYANMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S.C2H6/c1-5-16-12(15-4)17-13(2,3)10-6-8-11(14)9-7-10;1-2/h5-9H,1H2,2-4H3,(H,15,16);1-2H3.
What are the key properties of 2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane?
2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane has a molecular weight of 343.33 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane is sourced from PubChem (CID 143147119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).