N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide

C9H14N2O3S — CID 62867245

IUPACN-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
SMILESCCC(C#N)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O3S/c1-2-8(5-10)11-9(12)7-3-4-15(13,14)6-7/h7-8H,2-4,6H2,1H3,(H,11,12)
InChIKeyPAKRNGYIQCEFFZ-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.16
Rot. Bonds3

About N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide

N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 62867245) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID62867245
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC NameN-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
SMILESCCC(C#N)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O3S/c1-2-8(5-10)11-9(12)7-3-4-15(13,14)6-7/h7-8H,2-4,6H2,1H3,(H,11,12)
InChIKeyPAKRNGYIQCEFFZ-UHFFFAOYSA-N
XLogP-0.16
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-hydroxybutan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 103919820
1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
CID 64996718
N-cyano-1,1-dioxothiolane-3-carboxamide
CID 79195189
1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
CID 64997033
N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 83178660
N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64904761
N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 134035787
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353310
3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile
CID 64905584
N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
(2R)-N-[(1S)-1-cyanopropyl]oxolane-2-carboxamide
CID 131134603
(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039331

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide (CID 62867245) is N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide is CCC(C#N)NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is PAKRNGYIQCEFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-2-8(5-10)11-9(12)7-3-4-15(13,14)6-7/h7-8H,2-4,6H2,1H3,(H,11,12).
What are the key properties of N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide?
N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 230.29 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 62867245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).