2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide

C12H19N3S2 — CID 82424997

IUPAC2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide
SMILESCC1CCCN(CCc2ncc(C(N)=S)s2)C1
InChIInChI=1S/C12H19N3S2/c1-9-3-2-5-15(8-9)6-4-11-14-7-10(17-11)12(13)16/h7,9H,2-6,8H2,1H3,(H2,13,16)
InChIKeyLUQAAHZQTVWUSN-UHFFFAOYSA-N
MW269.44 g/mol
LogP2.05
Rot. Bonds4

About 2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide

2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide (PubChem CID 82424997) has the molecular formula C12H19N3S2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide
PubChem CID82424997
Molecular FormulaC12H19N3S2
Molecular Weight269.44 g/mol
Exact Mass269.10
IUPAC Name2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide
SMILESCC1CCCN(CCc2ncc(C(N)=S)s2)C1
InChIInChI=1S/C12H19N3S2/c1-9-3-2-5-15(8-9)6-4-11-14-7-10(17-11)12(13)16/h7,9H,2-6,8H2,1H3,(H2,13,16)
InChIKeyLUQAAHZQTVWUSN-UHFFFAOYSA-N
XLogP2.05
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 52.05
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

(E)-3-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82425008
3-(3-methylpiperidin-1-yl)propanethioamide
CID 24690100
2-methyl-N-[[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424993
2-methoxy-N-[[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82424996
2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191374
1-[2-[2-(3-methylpiperidin-1-yl)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]ethanamine
CID 82435460
1-[4-methyl-2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82427688
2-ethyl-1,3-thiazole-5-carbothioamide
CID 82514753
2-(2-methoxyethyl)-1,3-thiazole-5-carbothioamide
CID 82422332
2-amino-4-(3-methylpiperidin-1-yl)-2-phenylbutan-1-ol
CID 116695061
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893261
4-(methoxymethyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboximidamide
CID 82441680

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide (CID 82424997) is 2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide is CC1CCCN(CCc2ncc(C(N)=S)s2)C1.
What is the InChIKey of 2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide?
The InChIKey is LUQAAHZQTVWUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S2/c1-9-3-2-5-15(8-9)6-4-11-14-7-10(17-11)12(13)16/h7,9H,2-6,8H2,1H3,(H2,13,16).
What are the key properties of 2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide?
2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide has a molecular weight of 269.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82424997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).