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

C22H25N5OS — CID 18765747

IUPAC1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)cc1
InChIInChI=1S/C22H25N5OS/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)
InChIKeyUZVSRJWYHNDLCA-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.22
Rot. Bonds7

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

1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 18765747) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID18765747
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)cc1
InChIInChI=1S/C22H25N5OS/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)
InChIKeyUZVSRJWYHNDLCA-UHFFFAOYSA-N
XLogP4.22
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.22
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'}

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Related Compounds

1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide
CID 18765775
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-phenylurea
CID 18976281
N-[4-[[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethylamino]methyl]phenyl]acetamide
CID 18765781
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]benzamide
CID 19353828
3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea
CID 19353824
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(3,5-ditert-butyl-4-hydroxyphenoxy)acetamide;hydroiodide
CID 18765732
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide
CID 22646356
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-5-methoxy-3-methylbenzamide
CID 18765735
N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide
CID 18976244
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-hydroxy-3,5-di(propan-2-yl)benzamide;hydrochloride
CID 18765715
N'-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 71718237
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide
CID 22646381

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?
The IUPAC name of 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea (CID 18765747) is 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)NCCc2ccc(/N=C(\N)c3cccs3)cc2)cc1.
What is the InChIKey of 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is UZVSRJWYHNDLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/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).
What are the key properties of 1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea?
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 407.54 g/mol, XLogP of 4.22, 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 is sourced from PubChem (CID 18765747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).