N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide

C14H21N3OS — CID 63223051

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
SMILESCC(CC(N)=S)N(C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H21N3OS/c1-10(9-13(15)19)17(4)14(18)11-5-7-12(8-6-11)16(2)3/h5-8,10H,9H2,1-4H3,(H2,15,19)
InChIKeyRGGYVRDQPWJRPZ-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.89
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide (PubChem CID 63223051) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
PubChem CID63223051
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
SMILESCC(CC(N)=S)N(C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H21N3OS/c1-10(9-13(15)19)17(4)14(18)11-5-7-12(8-6-11)16(2)3/h5-8,10H,9H2,1-4H3,(H2,15,19)
InChIKeyRGGYVRDQPWJRPZ-UHFFFAOYSA-N
XLogP1.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminopropan-2-yl)-4-(dimethylamino)-N-methylbenzamide
CID 104556646
4-(dimethylamino)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113344177
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide
CID 63223594
4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 54946736
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide
CID 63223603
N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
CID 55174721
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N-methylbenzamide
CID 63223093
N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide
CID 107961791
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-(dimethylamino)-N-methylbenzamide
CID 76987732
N-(4-amino-4-sulfanylidenebutan-2-yl)-5-ethyl-N-methylthiophene-2-carboxamide
CID 63223103
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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide (CID 63223051) is N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide is CC(CC(N)=S)N(C)C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide?
The InChIKey is RGGYVRDQPWJRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10(9-13(15)19)17(4)14(18)11-5-7-12(8-6-11)16(2)3/h5-8,10H,9H2,1-4H3,(H2,15,19).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide has a molecular weight of 279.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide is sourced from PubChem (CID 63223051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).