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

C9H14N2O3S — CID 64904761

IUPACN-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
SMILESN#CCCCNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O3S/c10-4-1-2-5-11-9(12)8-3-6-15(13,14)7-8/h8H,1-3,5-7H2,(H,11,12)
InChIKeyRHBVJIPVBHIHAN-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.16
Rot. Bonds4

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

N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 64904761) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID64904761
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC NameN-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
SMILESN#CCCCNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O3S/c10-4-1-2-5-11-9(12)8-3-6-15(13,14)7-8/h8H,1-3,5-7H2,(H,11,12)
InChIKeyRHBVJIPVBHIHAN-UHFFFAOYSA-N
XLogP-0.16
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64907068
N-(3-cyanopropyl)cyclohexanecarboxamide
CID 62666827
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 103862378
N-cyano-1,1-dioxothiolane-3-carboxamide
CID 79195189
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274
3-amino-N-(3-cyanopropyl)cyclopentane-1-carboxamide
CID 66009224
N-[(1-hydroxycyclobutyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 115668925
N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000
N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 62867245
N-[2-(2-methoxyethylamino)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 82994785
(3R)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 94119516

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide (CID 64904761) is N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide is N#CCCCNC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is RHBVJIPVBHIHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c10-4-1-2-5-11-9(12)8-3-6-15(13,14)7-8/h8H,1-3,5-7H2,(H,11,12).
What are the key properties of N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide?
N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 230.29 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 64904761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).