4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid

C10H13N3O2S2 — CID 4690416

IUPAC4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid
SMILESCNC(=S)NN=C(CCC(=O)O)c1cccs1
InChIInChI=1S/C10H13N3O2S2/c1-11-10(16)13-12-7(4-5-9(14)15)8-3-2-6-17-8/h2-3,6H,4-5H2,1H3,(H,14,15)(H2,11,13,16)
InChIKeyITOQVDKRQJJUBP-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.41
Rot. Bonds5

About 4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid

4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid (PubChem CID 4690416) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid
PubChem CID4690416
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid
SMILESCNC(=S)NN=C(CCC(=O)O)c1cccs1
InChIInChI=1S/C10H13N3O2S2/c1-11-10(16)13-12-7(4-5-9(14)15)8-3-2-6-17-8/h2-3,6H,4-5H2,1H3,(H,14,15)(H2,11,13,16)
InChIKeyITOQVDKRQJJUBP-UHFFFAOYSA-N
XLogP1.41
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid
CID 6145286
4-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]-4-thiophen-2-ylbutanoic acid
CID 3267397
methyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972617
2-methyl-N-[(Z)-1-thiophen-2-ylbutylideneamino]furan-3-carboxamide
CID 6517419
4-amino-N-[(Z)-1-thiophen-2-ylpropylideneamino]benzamide
CID 9070522
(6Z)-6-hydroxyimino-6-thiophen-2-ylhexan-3-one
CID 89007069
methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate
CID 9350379
tert-butyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972522
N,N'-bis[(E)-1-thiophen-2-ylethylideneamino]heptanediamide
CID 19685885
N-[(Z)-pentan-2-ylideneamino]thiophene-2-carboxamide
CID 6088045
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[(Z)-1-(5-chlorothiophen-2-yl)butylideneamino]thiophene-2-carboxamide
CID 6517677

Frequently Asked Questions

What is the IUPAC name of 4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid (CID 4690416) is 4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid is CNC(=S)NN=C(CCC(=O)O)c1cccs1.
What is the InChIKey of 4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid?
The InChIKey is ITOQVDKRQJJUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-11-10(16)13-12-7(4-5-9(14)15)8-3-2-6-17-8/h2-3,6H,4-5H2,1H3,(H,14,15)(H2,11,13,16).
What are the key properties of 4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid?
4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid has a molecular weight of 271.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 4690416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).