4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide

C14H19N3OS — CID 64669623

IUPAC4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CCC(=O)N(C)C2)c1
InChIInChI=1S/C14H19N3OS/c1-9-3-5-11(14(15)19)12(7-9)16-10-4-6-13(18)17(2)8-10/h3,5,7,10,16H,4,6,8H2,1-2H3,(H2,15,19)
InChIKeyHNCBDEVYEVVDPI-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.66
Rot. Bonds3

About 4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide

4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide (PubChem CID 64669623) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide
PubChem CID64669623
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CCC(=O)N(C)C2)c1
InChIInChI=1S/C14H19N3OS/c1-9-3-5-11(14(15)19)12(7-9)16-10-4-6-13(18)17(2)8-10/h3,5,7,10,16H,4,6,8H2,1-2H3,(H2,15,19)
InChIKeyHNCBDEVYEVVDPI-UHFFFAOYSA-N
XLogP1.66
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide
CID 64670032
4-amino-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzamide
CID 64654110
1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one
CID 64667803
3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzamide
CID 64655509
3-amino-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzamide
CID 112579126
5-(4-amino-2-iodoanilino)-1-methylpiperidin-2-one
CID 66093578
2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide
CID 62301266
ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
CID 64667451
4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 62307855
4-[(1-methyl-6-oxopiperidin-3-yl)amino]-3-nitrobenzamide
CID 64669798
1-methyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]piperidin-2-one
CID 79142513
(5S)-5-[(2,6-dimethylpyrimidin-4-yl)amino]-1-methylpiperidin-2-one
CID 97003688

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide (CID 64669623) is 4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(NC2CCC(=O)N(C)C2)c1.
What is the InChIKey of 4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide?
The InChIKey is HNCBDEVYEVVDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-3-5-11(14(15)19)12(7-9)16-10-4-6-13(18)17(2)8-10/h3,5,7,10,16H,4,6,8H2,1-2H3,(H2,15,19).
What are the key properties of 4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide?
4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide has a molecular weight of 277.39 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 64669623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).