4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide

C12H25N3S — CID 115583584

IUPAC4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCC(CN(C)C)CC1
InChIInChI=1S/C12H25N3S/c1-10(2)13-12(16)15-7-5-11(6-8-15)9-14(3)4/h10-11H,5-9H2,1-4H3,(H,13,16)
InChIKeyDFGJEOLKOROHBK-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.54
Rot. Bonds3

About 4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide

4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide (PubChem CID 115583584) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide
PubChem CID115583584
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCC(CN(C)C)CC1
InChIInChI=1S/C12H25N3S/c1-10(2)13-12(16)15-7-5-11(6-8-15)9-14(3)4/h10-11H,5-9H2,1-4H3,(H,13,16)
InChIKeyDFGJEOLKOROHBK-UHFFFAOYSA-N
XLogP1.54
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexyl-1,1-bis(2-methylpropyl)thiourea
CID 724237
N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 3973700
(5S)-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]-5-(2-methylpropyl)imidazolidine-2-thione
CID 45281048
N-cyclopropyl-N'-(1-methyl-4-piperidinyl)thiourea
CID 970803
N-cyclohexyl-4-methylpiperidine-1-carbothioamide
CID 724235
N-cyclopentyl-3-methyl-1-piperidinecarbothioamide
CID 2945994
1-[(1-Ethylpiperidin-4-yl)methyl]imidazolidine-2-thione
CID 45281017
(5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione
CID 45281042
5-(2-Ethylhexyl)-1,3,5-triazinane-2-thione
CID 2931156
(5S)-5-[(2S)-butan-2-yl]-1-[(1-ethylpiperidin-4-yl)methyl]imidazolidine-2-thione
CID 46902190
(5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
CID 46902192
(5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
CID 45281032

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide (CID 115583584) is 4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide is CC(C)NC(=S)N1CCC(CN(C)C)CC1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide?
The InChIKey is DFGJEOLKOROHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-10(2)13-12(16)15-7-5-11(6-8-15)9-14(3)4/h10-11H,5-9H2,1-4H3,(H,13,16).
What are the key properties of 4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide?
4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide has a molecular weight of 243.42 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide is sourced from PubChem (CID 115583584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).