2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide

C9H14N2O2S — CID 130582063

IUPAC2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide
SMILESC#CCC(N)C(=O)N=S1(=O)CCCC1
InChIInChI=1S/C9H14N2O2S/c1-2-5-8(10)9(12)11-14(13)6-3-4-7-14/h1,8H,3-7,10H2
InChIKeySHVZKDXESSCVQK-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.13
Rot. Bonds2

About 2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide

2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide (PubChem CID 130582063) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide.

Molecular Properties

Compound Name2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide
PubChem CID130582063
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide
SMILESC#CCC(N)C(=O)N=S1(=O)CCCC1
InChIInChI=1S/C9H14N2O2S/c1-2-5-8(10)9(12)11-14(13)6-3-4-7-14/h1,8H,3-7,10H2
InChIKeySHVZKDXESSCVQK-UHFFFAOYSA-N
XLogP0.13
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide?
The IUPAC name of 2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide (CID 130582063) is 2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide.
What is the SMILES notation for 2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide?
The canonical SMILES for 2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide is C#CCC(N)C(=O)N=S1(=O)CCCC1.
What is the InChIKey of 2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide?
The InChIKey is SHVZKDXESSCVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-5-8(10)9(12)11-14(13)6-3-4-7-14/h1,8H,3-7,10H2.
What are the key properties of 2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide?
2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide has a molecular weight of 214.29 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-oxothiolan-1-ylidene)pent-4-ynamide is sourced from PubChem (CID 130582063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).