N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide

C15H17N3OS — CID 63223594

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide
SMILESCC(CC(N)=S)N(C)C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C15H17N3OS/c1-10(8-14(16)20)18(2)15(19)12-5-6-13-11(9-12)4-3-7-17-13/h3-7,9-10H,8H2,1-2H3,(H2,16,20)
InChIKeyJNFOTLKDYJMZOH-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.37
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide (PubChem CID 63223594) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide
PubChem CID63223594
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide
SMILESCC(CC(N)=S)N(C)C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C15H17N3OS/c1-10(8-14(16)20)18(2)15(19)12-5-6-13-11(9-12)4-3-7-17-13/h3-7,9-10H,8H2,1-2H3,(H2,16,20)
InChIKeyJNFOTLKDYJMZOH-UHFFFAOYSA-N
XLogP2.37
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.37
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-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylquinoline-6-carboxamide
CID 76987444
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
CID 63223051
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide
CID 63223603
N-(3-amino-2-methyl-3-sulfanylidenepropyl)quinoline-6-carboxamide
CID 62851157
N-(2-amino-2-sulfanylideneethyl)quinoline-6-carboxamide
CID 62850973
N-(2-amino-2-hydroxyiminoethyl)-N-ethylquinoline-6-carboxamide
CID 76951107
N-(2-bromoethyl)-N-methylquinoline-6-carboxamide
CID 80658342
2-[ethyl(quinoline-6-carbonyl)amino]acetic acid
CID 62849704
N-(3-hydroxypropyl)-N-propan-2-ylquinoline-6-carboxamide
CID 62875387
N-(5-chloropentyl)-N-methylquinoline-6-carboxamide
CID 107205485
methyl 2-methyl-4-oxo-4-quinolin-6-ylbutanoate
CID 63968055
N-(3-amino-2-methylpropyl)quinoline-6-carboxamide
CID 55126976

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide (CID 63223594) is N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide is CC(CC(N)=S)N(C)C(=O)c1ccc2ncccc2c1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide?
The InChIKey is JNFOTLKDYJMZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10(8-14(16)20)18(2)15(19)12-5-6-13-11(9-12)4-3-7-17-13/h3-7,9-10H,8H2,1-2H3,(H2,16,20).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylquinoline-6-carboxamide has a molecular weight of 287.39 g/mol, XLogP of 2.37, 4 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)-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 63223594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).