N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide

C12H15BrN2OS — CID 114023824

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(C)C(N)=S)c1Br
InChIInChI=1S/C12H15BrN2OS/c1-7-4-3-5-9(10(7)13)12(16)15-6-8(2)11(14)17/h3-5,8H,6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyXRLZVZUZNNPWOW-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.41
Rot. Bonds4

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide (PubChem CID 114023824) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
PubChem CID114023824
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(C)C(N)=S)c1Br
InChIInChI=1S/C12H15BrN2OS/c1-7-4-3-5-9(10(7)13)12(16)15-6-8(2)11(14)17/h3-5,8H,6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyXRLZVZUZNNPWOW-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-methyl-N-(2-methylsulfanylpropyl)benzamide
CID 103855530
2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
CID 107983962
2-bromo-N-(2-bromo-2-cyclopropylethyl)-3-methylbenzamide
CID 107983998
2-bromo-N-(2-cyclopropylpropyl)-3-methylbenzamide
CID 103853537
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide
CID 79215523
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
2-bromo-N-[2-(dimethylamino)-4-methylpentyl]-3-methylbenzamide
CID 103854605
2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide
CID 107984077
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methylbenzamide
CID 62666890
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
N-(3-amino-2-methyl-3-sulfanylidenepropyl)benzamide
CID 62668191
2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide
CID 107983971

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide (CID 114023824) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide is Cc1cccc(C(=O)NCC(C)C(N)=S)c1Br.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide?
The InChIKey is XRLZVZUZNNPWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-7-4-3-5-9(10(7)13)12(16)15-6-8(2)11(14)17/h3-5,8H,6H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide has a molecular weight of 315.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide is sourced from PubChem (CID 114023824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).