N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide

C12H16N2OS2 — CID 79215523

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC(C)C(N)=S
InChIInChI=1S/C12H16N2OS2/c1-8(11(13)16)7-14-12(15)9-5-3-4-6-10(9)17-2/h3-6,8H,7H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyZMXJMNRWZHCOPS-UHFFFAOYSA-N
MW268.41 g/mol
LogP2.06
Rot. Bonds5

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide (PubChem CID 79215523) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide
PubChem CID79215523
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC(C)C(N)=S
InChIInChI=1S/C12H16N2OS2/c1-8(11(13)16)7-14-12(15)9-5-3-4-6-10(9)17-2/h3-6,8H,7H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyZMXJMNRWZHCOPS-UHFFFAOYSA-N
XLogP2.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-methylsulfanylbenzamide
CID 79205826
N-(2-aminopropyl)-2-methylsulfanylbenzamide
CID 79218118
N-(3-amino-2-methyl-3-sulfanylidenepropyl)benzamide
CID 62668191
N-[2-(methylamino)propyl]-2-methylsulfanylbenzamide;hydrochloride
CID 120831488
N-[(2R)-2-(ethylamino)propyl]-2-methylsulfanylbenzamide
CID 120650563
N-(2-amino-2-phenylethyl)-2-methylsulfanylbenzamide
CID 79217268
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
CID 114023824
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-5-methylbenzamide
CID 62668199
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666900
N-benzyl-2-methylsulfanylbenzamide
CID 966900
N-[(2R)-1-aminopropan-2-yl]-2-methylsulfanylbenzamide
CID 104873008
N-butyl-2-methylsulfanylbenzamide
CID 59510338

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide (CID 79215523) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCC(C)C(N)=S.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide?
The InChIKey is ZMXJMNRWZHCOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-8(11(13)16)7-14-12(15)9-5-3-4-6-10(9)17-2/h3-6,8H,7H2,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide has a molecular weight of 268.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 79215523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).