[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid

C8H10N4O4S — CID 174056758

IUPAC[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid
SMILESNC(=O)C(NC(=O)O)c1cc(C(N)=NO)cs1
InChIInChI=1S/C8H10N4O4S/c9-6(12-16)3-1-4(17-2-3)5(7(10)13)11-8(14)15/h1-2,5,11,16H,(H2,9,12)(H2,10,13)(H,14,15)
InChIKeyRJLOKPZLVBTESO-UHFFFAOYSA-N
MW258.26 g/mol
LogP-0.36
Rot. Bonds4

About [2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid

[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid (PubChem CID 174056758) has the molecular formula C8H10N4O4S and a molecular weight of 258.26 g/mol. Its IUPAC name is [2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid
PubChem CID174056758
Molecular FormulaC8H10N4O4S
Molecular Weight258.26 g/mol
Exact Mass258.04
IUPAC Name[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid
SMILESNC(=O)C(NC(=O)O)c1cc(C(N)=NO)cs1
InChIInChI=1S/C8H10N4O4S/c9-6(12-16)3-1-4(17-2-3)5(7(10)13)11-8(14)15/h1-2,5,11,16H,(H2,9,12)(H2,10,13)(H,14,15)
InChIKeyRJLOKPZLVBTESO-UHFFFAOYSA-N
XLogP-0.36
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
CID 172823689
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid
CID 174056511
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]carbamic acid
CID 174107527
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid
CID 174056647
tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium
CID 174056632
5-(difluoromethyl)thiophene-3-carboxamide
CID 18938084
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
N-[(2E)-2-amino-2-hydroxyimino-1-phenylethyl]-5-bromothiophene-3-carboxamide
CID 107965133
5-[(1R)-1-aminoethyl]thiophene-3-carboxylic acid
CID 170904569
2-N-[(1S)-2-amino-2-oxo-1-phenylethyl]thiophene-2,4-dicarboxamide
CID 94480093
2-(carbamoylamino)-2-thiophen-2-ylacetamide
CID 54396307
tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate
CID 175926830

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid (CID 174056758) is [2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid is NC(=O)C(NC(=O)O)c1cc(C(N)=NO)cs1.
What is the InChIKey of [2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid?
The InChIKey is RJLOKPZLVBTESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4S/c9-6(12-16)3-1-4(17-2-3)5(7(10)13)11-8(14)15/h1-2,5,11,16H,(H2,9,12)(H2,10,13)(H,14,15).
What are the key properties of [2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid?
[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid has a molecular weight of 258.26 g/mol, XLogP of -0.36, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 174056758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).