[C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium

C14H17N4O5S+ — CID 143752650

IUPAC[C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium
SMILES[H]/N=C(C#Cc1ccsc1)/N=C(/[NH2+][C@@H]1O[C@H](CO)C(O)C1O)C(N)=O
InChIInChI=1S/C14H16N4O5S/c15-9(2-1-7-3-4-24-6-7)17-13(12(16)22)18-14-11(21)10(20)8(5-19)23-14/h3-4,6,8,10-11,14,19-21H,5H2,(H2,16,22)(H2,15,17,18)/p+1/t8-,10?,11?,14-/m1/s1
InChIKeyWIXQUWHYEZMRAQ-BUTJNPDOSA-O
MW353.38 g/mol
LogP-3.04
Rot. Bonds2

About [C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium

[C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium (PubChem CID 143752650) has the molecular formula C14H17N4O5S+ and a molecular weight of 353.38 g/mol. Its IUPAC name is [C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium.

Molecular Properties

Compound Name[C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium
PubChem CID143752650
Molecular FormulaC14H17N4O5S+
Molecular Weight353.38 g/mol
Exact Mass353.09
IUPAC Name[C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium
SMILES[H]/N=C(C#Cc1ccsc1)/N=C(/[NH2+][C@@H]1O[C@H](CO)C(O)C1O)C(N)=O
InChIInChI=1S/C14H16N4O5S/c15-9(2-1-7-3-4-24-6-7)17-13(12(16)22)18-14-11(21)10(20)8(5-19)23-14/h3-4,6,8,10-11,14,19-21H,5H2,(H2,16,22)(H2,15,17,18)/p+1/t8-,10?,11?,14-/m1/s1
InChIKeyWIXQUWHYEZMRAQ-BUTJNPDOSA-O
XLogP-3.04
TPSA165.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 5-3.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium?
The IUPAC name of [C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium (CID 143752650) is [C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium.
What is the SMILES notation for [C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium?
The canonical SMILES for [C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium is [H]/N=C(C#Cc1ccsc1)/N=C(/[NH2+][C@@H]1O[C@H](CO)C(O)C1O)C(N)=O.
What is the InChIKey of [C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium?
The InChIKey is WIXQUWHYEZMRAQ-BUTJNPDOSA-O. The full InChI is InChI=1S/C14H16N4O5S/c15-9(2-1-7-3-4-24-6-7)17-13(12(16)22)18-14-11(21)10(20)8(5-19)23-14/h3-4,6,8,10-11,14,19-21H,5H2,(H2,16,22)(H2,15,17,18)/p+1/t8-,10?,11?,14-/m1/s1.
What are the key properties of [C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium?
[C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium has a molecular weight of 353.38 g/mol, XLogP of -3.04, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [C-carbamoyl-N-(3-thiophen-3-ylprop-2-ynimidoyl)carbonimidoyl]-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]azanium is sourced from PubChem (CID 143752650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).