2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide

C11H23N3O2S2 — CID 79612367

IUPAC2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide
SMILESCC(C(N)=S)N(C)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H23N3O2S2/c1-9(11(12)17)13(2)7-10-5-4-6-14(8-10)18(3,15)16/h9-10H,4-8H2,1-3H3,(H2,12,17)
InChIKeyTYQGDEIELZCDAM-UHFFFAOYSA-N
MW293.46 g/mol
LogP0.26
Rot. Bonds5

About 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide

2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide (PubChem CID 79612367) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide
PubChem CID79612367
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Name2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide
SMILESCC(C(N)=S)N(C)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H23N3O2S2/c1-9(11(12)17)13(2)7-10-5-4-6-14(8-10)18(3,15)16/h9-10H,4-8H2,1-3H3,(H2,12,17)
InChIKeyTYQGDEIELZCDAM-UHFFFAOYSA-N
XLogP0.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]cyclohexan-1-ol
CID 102636407
2-[(1-methylsulfonylpiperidin-3-yl)methyl-propan-2-ylamino]cyclohexan-1-ol
CID 84595718
N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
CID 79609989
methyl 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetate
CID 79623241
2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid
CID 107425042
3-(dimethylamino)-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 79610035
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-2-ol
CID 79622724
4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine
CID 79612396
3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile
CID 113249300
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
1-cyclopropyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609568
2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612122

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide?
The IUPAC name of 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide (CID 79612367) is 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide.
What is the SMILES notation for 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide?
The canonical SMILES for 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide is CC(C(N)=S)N(C)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide?
The InChIKey is TYQGDEIELZCDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-9(11(12)17)13(2)7-10-5-4-6-14(8-10)18(3,15)16/h9-10H,4-8H2,1-3H3,(H2,12,17).
What are the key properties of 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide?
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide has a molecular weight of 293.46 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide is sourced from PubChem (CID 79612367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).