N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide

C11H13BrN2OS — CID 65308301

IUPACN-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCCC(N)=S
InChIInChI=1S/C11H13BrN2OS/c1-7-2-3-8(12)6-9(7)11(15)14-5-4-10(13)16/h2-3,6H,4-5H2,1H3,(H2,13,16)(H,14,15)
InChIKeyIAHPCCKYCXBHJP-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.16
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide (PubChem CID 65308301) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide
PubChem CID65308301
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCCC(N)=S
InChIInChI=1S/C11H13BrN2OS/c1-7-2-3-8(12)6-9(7)11(15)14-5-4-10(13)16/h2-3,6H,4-5H2,1H3,(H2,13,16)(H,14,15)
InChIKeyIAHPCCKYCXBHJP-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.16
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

N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide
CID 62668180
5-bromo-2-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 65309624
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500891
5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308128
5-bromo-2-methyl-N-(2-methylpropyl)benzamide
CID 65308117
5-bromo-N-(5-chloropentyl)-2-methylbenzamide
CID 107321142
5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide
CID 71998630
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374
5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 115364480
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide
CID 65307805
5-bromo-2-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 65306886
5-bromo-N-(2,2-difluoroethyl)-2-methylbenzamide
CID 79078701

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide (CID 65308301) is N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NCCC(N)=S.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide?
The InChIKey is IAHPCCKYCXBHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-7-2-3-8(12)6-9(7)11(15)14-5-4-10(13)16/h2-3,6H,4-5H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide has a molecular weight of 301.21 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide is sourced from PubChem (CID 65308301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).