2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide

C15H23N3S — CID 54985905

IUPAC2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide
SMILESCN(C)CC1CCN(c2ccccc2C(N)=S)CC1
InChIInChI=1S/C15H23N3S/c1-17(2)11-12-7-9-18(10-8-12)14-6-4-3-5-13(14)15(16)19/h3-6,12H,7-11H2,1-2H3,(H2,16,19)
InChIKeyFMAGKDDHEAFAPD-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.10
Rot. Bonds4

About 2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide

2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide (PubChem CID 54985905) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide
PubChem CID54985905
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide
SMILESCN(C)CC1CCN(c2ccccc2C(N)=S)CC1
InChIInChI=1S/C15H23N3S/c1-17(2)11-12-7-9-18(10-8-12)14-6-4-3-5-13(14)15(16)19/h3-6,12H,7-11H2,1-2H3,(H2,16,19)
InChIKeyFMAGKDDHEAFAPD-UHFFFAOYSA-N
XLogP2.10
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.10
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

2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 28600850
(1S)-1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanamine
CID 78934565
2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 61443000
(1S)-1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]propan-1-ol
CID 103959921
6-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-3-carbothioamide
CID 54985856
2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 106586934
4-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-2-carbothioamide
CID 55154937
2-[1-(2-carbamoylphenyl)piperidin-4-yl]acetic acid
CID 79608319
4-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 81244824
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
1-[5-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966882
(1R)-1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-6-fluorophenyl]ethanamine
CID 63368625

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide (CID 54985905) is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide is CN(C)CC1CCN(c2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide?
The InChIKey is FMAGKDDHEAFAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-17(2)11-12-7-9-18(10-8-12)14-6-4-3-5-13(14)15(16)19/h3-6,12H,7-11H2,1-2H3,(H2,16,19).
What are the key properties of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide?
2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 54985905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).