1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea

C12H18N2OS — CID 54068767

IUPAC1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea
SMILESCNC(=O)NC1CCC(C)(C)c2sccc21
InChIInChI=1S/C12H18N2OS/c1-12(2)6-4-9(14-11(15)13-3)8-5-7-16-10(8)12/h5,7,9H,4,6H2,1-3H3,(H2,13,14,15)
InChIKeyMEXOCIUMIDILPV-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.79
Rot. Bonds1

About 1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea

1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea (PubChem CID 54068767) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea.

Molecular Properties

Compound Name1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea
PubChem CID54068767
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea
SMILESCNC(=O)NC1CCC(C)(C)c2sccc21
InChIInChI=1S/C12H18N2OS/c1-12(2)6-4-9(14-11(15)13-3)8-5-7-16-10(8)12/h5,7,9H,4,6H2,1-3H3,(H2,13,14,15)
InChIKeyMEXOCIUMIDILPV-UHFFFAOYSA-N
XLogP2.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea?
The IUPAC name of 1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea (CID 54068767) is 1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea.
What is the SMILES notation for 1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea?
The canonical SMILES for 1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea is CNC(=O)NC1CCC(C)(C)c2sccc21.
What is the InChIKey of 1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea?
The InChIKey is MEXOCIUMIDILPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-12(2)6-4-9(14-11(15)13-3)8-5-7-16-10(8)12/h5,7,9H,4,6H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea?
1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea has a molecular weight of 238.36 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-5,6-dihydro-4H-1-benzothiophen-4-yl)-3-methylurea is sourced from PubChem (CID 54068767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).