1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea

C16H14ClN3OS — CID 46237192

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea
SMILESCc1ccccc1NNC(=O)Nc1sc2ccccc2c1Cl
InChIInChI=1S/C16H14ClN3OS/c1-10-6-2-4-8-12(10)19-20-16(21)18-15-14(17)11-7-3-5-9-13(11)22-15/h2-9,19H,1H3,(H2,18,20,21)
InChIKeyQEDFSTGWJIKXSQ-UHFFFAOYSA-N
MW331.83 g/mol
LogP5.01
Rot. Bonds3

About 1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea

1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea (PubChem CID 46237192) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea
PubChem CID46237192
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea
SMILESCc1ccccc1NNC(=O)Nc1sc2ccccc2c1Cl
InChIInChI=1S/C16H14ClN3OS/c1-10-6-2-4-8-12(10)19-20-16(21)18-15-14(17)11-7-3-5-9-13(11)22-15/h2-9,19H,1H3,(H2,18,20,21)
InChIKeyQEDFSTGWJIKXSQ-UHFFFAOYSA-N
XLogP5.01
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.83
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea (CID 46237192) is 1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea is Cc1ccccc1NNC(=O)Nc1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea?
The InChIKey is QEDFSTGWJIKXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-10-6-2-4-8-12(10)19-20-16(21)18-15-14(17)11-7-3-5-9-13(11)22-15/h2-9,19H,1H3,(H2,18,20,21).
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea?
1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea has a molecular weight of 331.83 g/mol, XLogP of 5.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)-3-(2-methylanilino)urea is sourced from PubChem (CID 46237192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).