N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide

C12H15BrN2OS — CID 107982240

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)CCC(N)=S)c1Br
InChIInChI=1S/C12H15BrN2OS/c1-8-4-3-5-9(11(8)13)12(16)15(2)7-6-10(14)17/h3-5H,6-7H2,1-2H3,(H2,14,17)
InChIKeyGABZTJSRWRBVBD-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.51
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide (PubChem CID 107982240) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide
PubChem CID107982240
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)CCC(N)=S)c1Br
InChIInChI=1S/C12H15BrN2OS/c1-8-4-3-5-9(11(8)13)12(16)15(2)7-6-10(14)17/h3-5H,6-7H2,1-2H3,(H2,14,17)
InChIKeyGABZTJSRWRBVBD-UHFFFAOYSA-N
XLogP2.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.51
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

N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 81265606
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide
CID 43805487
N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide
CID 107961668
2-bromo-N,3-dimethyl-N-(pyridin-4-ylmethyl)benzamide
CID 103853024
2-bromo-N-[(3-bromophenyl)methyl]-N,3-dimethylbenzamide
CID 107982324
N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
CID 107722045
2-bromo-N-[(2-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 103852799
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide
CID 107332817
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-dimethylbenzamide
CID 114026066
2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107981567
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-bromo-N-cyclopropyl-3-methylbenzamide
CID 107983677
2-bromo-N-(1-bromopropan-2-yl)-N,3-dimethylbenzamide
CID 107984024

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide (CID 107982240) is N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide is Cc1cccc(C(=O)N(C)CCC(N)=S)c1Br.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide?
The InChIKey is GABZTJSRWRBVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-8-4-3-5-9(11(8)13)12(16)15(2)7-6-10(14)17/h3-5H,6-7H2,1-2H3,(H2,14,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide has a molecular weight of 315.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide is sourced from PubChem (CID 107982240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).