1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide

C22H26IN5OS — CID 18765775

IUPAC1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide
SMILESCN(C)c1ccc(NC(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)cc1.I
InChIInChI=1S/C22H25N5OS.HI/c1-27(2)19-11-9-18(10-12-19)26-22(28)24-14-13-16-5-7-17(8-6-16)25-21(23)20-4-3-15-29-20;/h3-12,15H,13-14H2,1-2H3,(H2,23,25)(H2,24,26,28);1H
InChIKeyQKYKZHIMVOZVKJ-UHFFFAOYSA-N
MW535.46 g/mol
LogP4.83
Rot. Bonds7

About 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide

1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide (PubChem CID 18765775) has the molecular formula C22H26IN5OS and a molecular weight of 535.46 g/mol. Its IUPAC name is 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide.

Molecular Properties

Compound Name1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide
PubChem CID18765775
Molecular FormulaC22H26IN5OS
Molecular Weight535.46 g/mol
Exact Mass535.09
IUPAC Name1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide
SMILESCN(C)c1ccc(NC(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)cc1.I
InChIInChI=1S/C22H25N5OS.HI/c1-27(2)19-11-9-18(10-12-19)26-22(28)24-14-13-16-5-7-17(8-6-16)25-21(23)20-4-3-15-29-20;/h3-12,15H,13-14H2,1-2H3,(H2,23,25)(H2,24,26,28);1H
InChIKeyQKYKZHIMVOZVKJ-UHFFFAOYSA-N
XLogP4.83
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.46
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide?
The IUPAC name of 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide (CID 18765775) is 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide.
What is the SMILES notation for 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide?
The canonical SMILES for 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide is CN(C)c1ccc(NC(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)cc1.I.
What is the InChIKey of 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide?
The InChIKey is QKYKZHIMVOZVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS.HI/c1-27(2)19-11-9-18(10-12-19)26-22(28)24-14-13-16-5-7-17(8-6-16)25-21(23)20-4-3-15-29-20;/h3-12,15H,13-14H2,1-2H3,(H2,23,25)(H2,24,26,28);1H.
What are the key properties of 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide?
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide has a molecular weight of 535.46 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide is sourced from PubChem (CID 18765775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).