1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea

C16H20N4OS — CID 71977279

IUPAC1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
SMILESCn1ccnc1CNC(=O)NCC1SCCc2ccccc21
InChIInChI=1S/C16H20N4OS/c1-20-8-7-17-15(20)11-19-16(21)18-10-14-13-5-3-2-4-12(13)6-9-22-14/h2-5,7-8,14H,6,9-11H2,1H3,(H2,18,19,21)
InChIKeySEBSSFBUABBGBU-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.25
Rot. Bonds4

About 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea

1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea (PubChem CID 71977279) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
PubChem CID71977279
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
SMILESCn1ccnc1CNC(=O)NCC1SCCc2ccccc21
InChIInChI=1S/C16H20N4OS/c1-20-8-7-17-15(20)11-19-16(21)18-10-14-13-5-3-2-4-12(13)6-9-22-14/h2-5,7-8,14H,6,9-11H2,1H3,(H2,18,19,21)
InChIKeySEBSSFBUABBGBU-UHFFFAOYSA-N
XLogP2.25
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea (CID 71977279) is 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea is Cn1ccnc1CNC(=O)NCC1SCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is SEBSSFBUABBGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-20-8-7-17-15(20)11-19-16(21)18-10-14-13-5-3-2-4-12(13)6-9-22-14/h2-5,7-8,14H,6,9-11H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea?
1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 316.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 71977279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).