2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide

C17H18N4OS — CID 111073745

IUPAC2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)NCCc2cccs2)c1
InChIInChI=1S/C17H18N4OS/c1-2-13-5-3-6-14(11-13)21-16(22)12-20-17(18)19-9-8-15-7-4-10-23-15/h1,3-7,10-11H,8-9,12H2,(H,21,22)(H3,18,19,20)
InChIKeyCIKDWPQTTQBUJM-UHFFFAOYSA-N
MW326.43 g/mol
LogP1.81
Rot. Bonds6

About 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide

2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide (PubChem CID 111073745) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
PubChem CID111073745
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\N)NCCc2cccs2)c1
InChIInChI=1S/C17H18N4OS/c1-2-13-5-3-6-14(11-13)21-16(22)12-20-17(18)19-9-8-15-7-4-10-23-15/h1,3-7,10-11H,8-9,12H2,(H,21,22)(H3,18,19,20)
InChIKeyCIKDWPQTTQBUJM-UHFFFAOYSA-N
XLogP1.81
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111073642
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111089306
2-(diaminomethylideneamino)-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 75480302
2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073728
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090952
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073706
2-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 111040264
N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111054322
N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 51337792
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
2-[[amino-(2-phenylethylamino)methylidene]amino]-N-phenylacetamide
CID 111073617

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide (CID 111073745) is 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)C/N=C(\N)NCCc2cccs2)c1.
What is the InChIKey of 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The InChIKey is CIKDWPQTTQBUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-13-5-3-6-14(11-13)21-16(22)12-20-17(18)19-9-8-15-7-4-10-23-15/h1,3-7,10-11H,8-9,12H2,(H,21,22)(H3,18,19,20).
What are the key properties of 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide has a molecular weight of 326.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 111073745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).