(4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone

C12H18N2OS2 — CID 107029877

IUPAC(4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(S)cs2)CC1(C)C
InChIInChI=1S/C12H18N2OS2/c1-12(2)8-14(5-4-13(12)3)11(15)10-6-9(16)7-17-10/h6-7,16H,4-5,8H2,1-3H3
InChIKeyQOJJNOPNWSQTNH-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.20
Rot. Bonds1

About (4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone

(4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 107029877) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is (4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
PubChem CID107029877
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name(4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(S)cs2)CC1(C)C
InChIInChI=1S/C12H18N2OS2/c1-12(2)8-14(5-4-13(12)3)11(15)10-6-9(16)7-17-10/h6-7,16H,4-5,8H2,1-3H3
InChIKeyQOJJNOPNWSQTNH-UHFFFAOYSA-N
XLogP2.20
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107032413
(4-ethylpiperazin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107021585
(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107029870
(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107036453
(3,5-dihydroxyphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107703961
4-(4-sulfanylthiophene-2-carbonyl)piperazine-2,6-dione
CID 107031711
(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107027846
(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 131140557
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107034180
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 66378865
[3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107037197
4-(4-sulfanylthiophene-2-carbonyl)piperazin-2-one
CID 107021528

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 107029877) is (4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(S)cs2)CC1(C)C.
What is the InChIKey of (4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is QOJJNOPNWSQTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-12(2)8-14(5-4-13(12)3)11(15)10-6-9(16)7-17-10/h6-7,16H,4-5,8H2,1-3H3.
What are the key properties of (4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
(4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 270.42 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 107029877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).