1,1-dioxo-N-prop-2-ynylthian-4-amine

C8H13NO2S — CID 43511413

IUPAC1,1-dioxo-N-prop-2-ynylthian-4-amine
SMILESC#CCNC1CCS(=O)(=O)CC1
InChIInChI=1S/C8H13NO2S/c1-2-5-9-8-3-6-12(10,11)7-4-8/h1,8-9H,3-7H2
InChIKeyXOEUGSGDEBNUAB-UHFFFAOYSA-N
MW187.26 g/mol
LogP-0.21
Rot. Bonds2

About 1,1-dioxo-N-prop-2-ynylthian-4-amine

1,1-dioxo-N-prop-2-ynylthian-4-amine (PubChem CID 43511413) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1,1-dioxo-N-prop-2-ynylthian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-prop-2-ynylthian-4-amine
PubChem CID43511413
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1,1-dioxo-N-prop-2-ynylthian-4-amine
SMILESC#CCNC1CCS(=O)(=O)CC1
InChIInChI=1S/C8H13NO2S/c1-2-5-9-8-3-6-12(10,11)7-4-8/h1,8-9H,3-7H2
InChIKeyXOEUGSGDEBNUAB-UHFFFAOYSA-N
XLogP-0.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfanylethyl)-1,1-dioxothian-4-amine
CID 63982238
N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine
CID 63997125
N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1,1-dioxothian-4-amine
CID 131065113
4-[(1,1-dioxothian-4-yl)amino]butan-2-ol
CID 64910901
N-(1,1-dioxothian-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43511552
1-[[(1,1-dioxothian-4-yl)amino]methyl]cyclohexan-1-ol
CID 54937546
3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol
CID 66168318
N-(1,1-dioxothian-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43511440
N-(2-chloroprop-2-enyl)-1,1-dioxothian-4-amine
CID 60871661
N-(1,1-dioxothian-4-yl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62635054
2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol
CID 81413030
(3R,4R)-1,1-dioxo-4-(prop-2-ynylamino)thiolan-3-ol
CID 51889343

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-prop-2-ynylthian-4-amine?
The IUPAC name of 1,1-dioxo-N-prop-2-ynylthian-4-amine (CID 43511413) is 1,1-dioxo-N-prop-2-ynylthian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-prop-2-ynylthian-4-amine?
The canonical SMILES for 1,1-dioxo-N-prop-2-ynylthian-4-amine is C#CCNC1CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-N-prop-2-ynylthian-4-amine?
The InChIKey is XOEUGSGDEBNUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-5-9-8-3-6-12(10,11)7-4-8/h1,8-9H,3-7H2.
What are the key properties of 1,1-dioxo-N-prop-2-ynylthian-4-amine?
1,1-dioxo-N-prop-2-ynylthian-4-amine has a molecular weight of 187.26 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-prop-2-ynylthian-4-amine is sourced from PubChem (CID 43511413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).