N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide

C12H17N3OS — CID 106753000

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N(C)CC(C)C(N)=S)ccn1
InChIInChI=1S/C12H17N3OS/c1-8(11(13)17)7-15(3)12(16)10-4-5-14-9(2)6-10/h4-6,8H,7H2,1-3H3,(H2,13,17)
InChIKeyYMYYVVXDHOLDKP-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.38
Rot. Bonds4

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide (PubChem CID 106753000) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide
PubChem CID106753000
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N(C)CC(C)C(N)=S)ccn1
InChIInChI=1S/C12H17N3OS/c1-8(11(13)17)7-15(3)12(16)10-4-5-14-9(2)6-10/h4-6,8H,7H2,1-3H3,(H2,13,17)
InChIKeyYMYYVVXDHOLDKP-UHFFFAOYSA-N
XLogP1.38
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.38
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-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide
CID 54991962
N-[[4-(aminomethyl)phenyl]methyl]-N,2-dimethylpyridine-4-carboxamide
CID 106752310
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide
CID 65098970
3-[ethyl-(2-methylpyridine-4-carbonyl)amino]-2-methylpropanoic acid
CID 106752591
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-methylpyridine-4-carboxamide
CID 106752988
N-(2-aminoethyl)-2-methyl-N-propan-2-ylpyridine-4-carboxamide
CID 106752314
2-(aminomethyl)-N-methyl-N-(2-methylbutyl)pyridine-4-carboxamide
CID 114325623
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,4-dimethylthiophene-3-carboxamide
CID 79802021
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide
CID 107676000
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,1-dimethylindazole-3-carboxamide
CID 103117931
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 54992211
2-methyl-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 106752586

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide (CID 106753000) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide is Cc1cc(C(=O)N(C)CC(C)C(N)=S)ccn1.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide?
The InChIKey is YMYYVVXDHOLDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8(11(13)17)7-15(3)12(16)10-4-5-14-9(2)6-10/h4-6,8H,7H2,1-3H3,(H2,13,17).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide has a molecular weight of 251.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 106753000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).