1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine

C12H15NO2S2 — CID 84593347

IUPAC1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
SMILESC#CCN(Cc1ccsc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO2S2/c1-2-5-13(8-11-3-6-16-9-11)12-4-7-17(14,15)10-12/h1,3,6,9,12H,4-5,7-8,10H2
InChIKeyOCPGSRSEWYECTL-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.37
Rot. Bonds4

About 1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine

1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine (PubChem CID 84593347) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
PubChem CID84593347
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
SMILESC#CCN(Cc1ccsc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO2S2/c1-2-5-13(8-11-3-6-16-9-11)12-4-7-17(14,15)10-12/h1,3,6,9,12H,4-5,7-8,10H2
InChIKeyOCPGSRSEWYECTL-UHFFFAOYSA-N
XLogP1.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 97157233
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 95139501
(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 100701769
2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283394
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 55090191
(3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 129437128
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide
CID 56540953
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide
CID 56541083
1,1-dioxo-N-(3-piperidin-1-ylpropyl)-N-prop-2-ynylthiolan-3-amine
CID 86803456
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
1-(1,1-dioxothiolan-3-yl)-2-thiophen-3-ylethanamine
CID 64905789

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine (CID 84593347) is 1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine is C#CCN(Cc1ccsc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine?
The InChIKey is OCPGSRSEWYECTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-5-13(8-11-3-6-16-9-11)12-4-7-17(14,15)10-12/h1,3,6,9,12H,4-5,7-8,10H2.
What are the key properties of 1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine?
1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine has a molecular weight of 269.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 84593347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).