3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea

C24H20N4OS — CID 19353824

IUPAC3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea
SMILESN/C(=N\c1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1)c1cccs1
InChIInChI=1S/C24H20N4OS/c25-23(22-12-7-17-30-22)26-18-13-15-19(16-14-18)27-24(29)28(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-17H,(H2,25,26)(H,27,29)
InChIKeyKTTIWZOCJGOHQF-UHFFFAOYSA-N
MW412.52 g/mol
LogP6.16
Rot. Bonds5

About 3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea

3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea (PubChem CID 19353824) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea.

Molecular Properties

Compound Name3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea
PubChem CID19353824
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea
SMILESN/C(=N\c1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1)c1cccs1
InChIInChI=1S/C24H20N4OS/c25-23(22-12-7-17-30-22)26-18-13-15-19(16-14-18)27-24(29)28(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-17H,(H2,25,26)(H,27,29)
InChIKeyKTTIWZOCJGOHQF-UHFFFAOYSA-N
XLogP6.16
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[amino(thiophen-2-yl)methylidene]amino]-N-phenylbenzamide
CID 19353808
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-phenylurea
CID 18976281
N-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-(1,2-oxazol-5-yl)acetamide
CID 141005855
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea
CID 18765747
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-[4-(dimethylamino)phenyl]urea;hydroiodide
CID 18765775
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide
CID 22646356
N'-[4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenoxy]phenyl]thiophene-2-carboximidamide
CID 11200925
acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 70185764
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
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(2-anilinophenyl)butanamide
CID 15462191

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea?
The IUPAC name of 3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea (CID 19353824) is 3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea.
What is the SMILES notation for 3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea?
The canonical SMILES for 3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea is N/C(=N\c1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1)c1cccs1.
What is the InChIKey of 3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea?
The InChIKey is KTTIWZOCJGOHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c25-23(22-12-7-17-30-22)26-18-13-15-19(16-14-18)27-24(29)28(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-17H,(H2,25,26)(H,27,29).
What are the key properties of 3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea?
3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea has a molecular weight of 412.52 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea is sourced from PubChem (CID 19353824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).