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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).