N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide

C12H16N2OS — CID 62668180

IUPACN-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NCCC(N)=S)c1
InChIInChI=1S/C12H16N2OS/c1-8-3-4-9(2)10(7-8)12(15)14-6-5-11(13)16/h3-4,7H,5-6H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeySDTVCRDBTCFMRT-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.71
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide (PubChem CID 62668180) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide
PubChem CID62668180
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NCCC(N)=S)c1
InChIInChI=1S/C12H16N2OS/c1-8-3-4-9(2)10(7-8)12(15)14-6-5-11(13)16/h3-4,7H,5-6H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeySDTVCRDBTCFMRT-UHFFFAOYSA-N
XLogP1.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.71
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)-5-bromo-2-methylbenzamide
CID 65308301
2,5-dimethyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119502208
N-(3-amino-3-sulfanylidenepropyl)-3,5-dimethylbenzamide
CID 62667254
5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide
CID 91141603
N-[2-(2-aminoethoxy)ethyl]-2,5-dimethylbenzamide
CID 63754835
N-[2-(dimethylamino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 9480533
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
2,5-dimethyl-N-(3-phenylpropyl)benzamide
CID 2202785
N-(3-amino-4-methoxybutyl)-2,5-dimethylbenzamide
CID 114163030
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 63626996
2,5-dimethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299876
N-[(2-hydroxyphenyl)methyl]-2,5-dimethylbenzamide
CID 115598856

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide (CID 62668180) is N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)NCCC(N)=S)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide?
The InChIKey is SDTVCRDBTCFMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8-3-4-9(2)10(7-8)12(15)14-6-5-11(13)16/h3-4,7H,5-6H2,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide has a molecular weight of 236.34 g/mol, XLogP of 1.71, 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)-2,5-dimethylbenzamide is sourced from PubChem (CID 62668180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).