[(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate

C11H17N3O2S — CID 6289809

IUPAC[(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate
SMILESCCCCNC(=O)O/N=C(\N)Cc1cccs1
InChIInChI=1S/C11H17N3O2S/c1-2-3-6-13-11(15)16-14-10(12)8-9-5-4-7-17-9/h4-5,7H,2-3,6,8H2,1H3,(H2,12,14)(H,13,15)
InChIKeyPJSLCOHGKLAOPT-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.09
Rot. Bonds6

About [(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate

[(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate (PubChem CID 6289809) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is [(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate.

Molecular Properties

Compound Name[(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate
PubChem CID6289809
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name[(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate
SMILESCCCCNC(=O)O/N=C(\N)Cc1cccs1
InChIInChI=1S/C11H17N3O2S/c1-2-3-6-13-11(15)16-14-10(12)8-9-5-4-7-17-9/h4-5,7H,2-3,6,8H2,1H3,(H2,12,14)(H,13,15)
InChIKeyPJSLCOHGKLAOPT-UHFFFAOYSA-N
XLogP2.09
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate?
The IUPAC name of [(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate (CID 6289809) is [(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate.
What is the SMILES notation for [(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate?
The canonical SMILES for [(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate is CCCCNC(=O)O/N=C(\N)Cc1cccs1.
What is the InChIKey of [(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate?
The InChIKey is PJSLCOHGKLAOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-2-3-6-13-11(15)16-14-10(12)8-9-5-4-7-17-9/h4-5,7H,2-3,6,8H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of [(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate?
[(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate has a molecular weight of 255.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] N-butylcarbamate is sourced from PubChem (CID 6289809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).