N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide

C12H14Br2N2OS — CID 107972248

IUPACN-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(N)=S)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H14Br2N2OS/c1-7(2)16(6-11(15)18)12(17)8-3-9(13)5-10(14)4-8/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyPTGBPESBODGLEO-UHFFFAOYSA-N
MW394.13 g/mol
LogP3.35
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide

N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide (PubChem CID 107972248) has the molecular formula C12H14Br2N2OS and a molecular weight of 394.13 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide
PubChem CID107972248
Molecular FormulaC12H14Br2N2OS
Molecular Weight394.13 g/mol
Exact Mass391.92
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(N)=S)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H14Br2N2OS/c1-7(2)16(6-11(15)18)12(17)8-3-9(13)5-10(14)4-8/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyPTGBPESBODGLEO-UHFFFAOYSA-N
XLogP3.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,5-dibromobenzoyl)-propan-2-ylamino]acetate
CID 103908490
N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81472234
3-bromo-N-ethyl-5-methyl-N-propan-2-ylbenzamide
CID 104851891
3,5-dibromo-N-(cyclopropylmethyl)-N-propan-2-ylbenzamide
CID 103907777
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide
CID 54997849
3,5-dibromo-N-butan-2-yl-N-ethylbenzamide
CID 107980072
3,5-dibromo-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 103908083
N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide
CID 113460592
N-(2-amino-2-sulfanylideneethyl)-4-methoxy-N-propan-2-ylthiophene-2-carboxamide
CID 81122323
N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylthiadiazole-5-carboxamide
CID 65215567
3-bromo-5-chloro-N-pentyl-N-propan-2-ylbenzamide
CID 114019948
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,5-dibromobenzamide
CID 114022621

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide (CID 107972248) is N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide is CC(C)N(CC(N)=S)C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide?
The InChIKey is PTGBPESBODGLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2OS/c1-7(2)16(6-11(15)18)12(17)8-3-9(13)5-10(14)4-8/h3-5,7H,6H2,1-2H3,(H2,15,18).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide?
N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide has a molecular weight of 394.13 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide is sourced from PubChem (CID 107972248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).