N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide

C13H18N2OS — CID 55174721

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
SMILESCc1ccccc1C(=O)N(C)C(C)CC(N)=S
InChIInChI=1S/C13H18N2OS/c1-9-6-4-5-7-11(9)13(16)15(3)10(2)8-12(14)17/h4-7,10H,8H2,1-3H3,(H2,14,17)
InChIKeyMCUJFNIRRAQTLD-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.13
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide (PubChem CID 55174721) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
PubChem CID55174721
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
SMILESCc1ccccc1C(=O)N(C)C(C)CC(N)=S
InChIInChI=1S/C13H18N2OS/c1-9-6-4-5-7-11(9)13(16)15(3)10(2)8-12(14)17/h4-7,10H,8H2,1-3H3,(H2,14,17)
InChIKeyMCUJFNIRRAQTLD-UHFFFAOYSA-N
XLogP2.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.13
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,2-dimethyl-N-pentan-2-ylbenzamide
CID 71253300
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N-methylbenzamide
CID 63223093
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
CID 114018352
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
CID 82814886
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
CID 63223051
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 63223234
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide
CID 66463013
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide
CID 63223316
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide
CID 63223058
N,2-dimethyl-N-(1-phenylethyl)benzamide
CID 78799210
N-(1-aminopropan-2-yl)-N,2,3-trimethylbenzamide
CID 115737352
N-(4-amino-4-sulfanylidenebutan-2-yl)-5-ethyl-N-methylthiophene-2-carboxamide
CID 63223103

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide (CID 55174721) is N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide is Cc1ccccc1C(=O)N(C)C(C)CC(N)=S.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide?
The InChIKey is MCUJFNIRRAQTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-6-4-5-7-11(9)13(16)15(3)10(2)8-12(14)17/h4-7,10H,8H2,1-3H3,(H2,14,17).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide has a molecular weight of 250.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide is sourced from PubChem (CID 55174721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).