N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide

C12H15BrN2OS — CID 113460592

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide
SMILESCc1cc(Br)cc(C(=O)N(C)C(C)C(N)=S)c1
InChIInChI=1S/C12H15BrN2OS/c1-7-4-9(6-10(13)5-7)12(16)15(3)8(2)11(14)17/h4-6,8H,1-3H3,(H2,14,17)
InChIKeyCYLGXJIFBCCXQK-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.50
Rot. Bonds3

About N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide (PubChem CID 113460592) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide
PubChem CID113460592
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide
SMILESCc1cc(Br)cc(C(=O)N(C)C(C)C(N)=S)c1
InChIInChI=1S/C12H15BrN2OS/c1-7-4-9(6-10(13)5-7)12(16)15(3)8(2)11(14)17/h4-6,8H,1-3H3,(H2,14,17)
InChIKeyCYLGXJIFBCCXQK-UHFFFAOYSA-N
XLogP2.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.50
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

3-bromo-N,5-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 113461448
3-bromo-N-ethyl-5-methyl-N-propan-2-ylbenzamide
CID 104851891
3-bromo-N-methoxy-N,5-dimethylbenzamide
CID 89425186
N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide
CID 107972248
2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid
CID 55096580
2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid
CID 119209283
3-bromo-N,5-dimethyl-N-(4-methylphenyl)benzamide
CID 113460748
3-bromo-N-[2-(dimethylamino)ethyl]-N,5-dimethylbenzamide
CID 104852714
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide
CID 104851568
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
CID 159591173
3-amino-5-bromo-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 104550883
3-bromo-N-cyclopentyl-N,5-dimethylbenzamide
CID 104851892

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide (CID 113460592) is N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide is Cc1cc(Br)cc(C(=O)N(C)C(C)C(N)=S)c1.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide?
The InChIKey is CYLGXJIFBCCXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-7-4-9(6-10(13)5-7)12(16)15(3)8(2)11(14)17/h4-6,8H,1-3H3,(H2,14,17).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide has a molecular weight of 315.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-3-bromo-N,5-dimethylbenzamide is sourced from PubChem (CID 113460592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).