1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea

C17H17N3OS — CID 2813498

IUPAC1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2csc3ccccc23)cc1
InChIInChI=1S/C17H17N3OS/c1-20(2)13-9-7-12(8-10-13)18-17(21)19-15-11-22-16-6-4-3-5-14(15)16/h3-11H,1-2H3,(H2,18,19,21)
InChIKeyHQSRXNXHWBDEQH-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.61
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea

1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea (PubChem CID 2813498) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea
PubChem CID2813498
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2csc3ccccc23)cc1
InChIInChI=1S/C17H17N3OS/c1-20(2)13-9-7-12(8-10-13)18-17(21)19-15-11-22-16-6-4-3-5-14(15)16/h3-11H,1-2H3,(H2,18,19,21)
InChIKeyHQSRXNXHWBDEQH-UHFFFAOYSA-N
XLogP4.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea (CID 2813498) is 1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2csc3ccccc23)cc1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is HQSRXNXHWBDEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-20(2)13-9-7-12(8-10-13)18-17(21)19-15-11-22-16-6-4-3-5-14(15)16/h3-11H,1-2H3,(H2,18,19,21).
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea?
1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 311.41 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 2813498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).