1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea

C15H22N2OS2 — CID 155944930

IUPAC1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NCC1SCCc2ccccc21
InChIInChI=1S/C15H22N2OS2/c1-19-9-4-8-16-15(18)17-11-14-13-6-3-2-5-12(13)7-10-20-14/h2-3,5-6,14H,4,7-11H2,1H3,(H2,16,17,18)
InChIKeyBCTWPJFQIWMAMI-UHFFFAOYSA-N
MW310.49 g/mol
LogP3.07
Rot. Bonds6

About 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea

1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea (PubChem CID 155944930) has the molecular formula C15H22N2OS2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea
PubChem CID155944930
Molecular FormulaC15H22N2OS2
Molecular Weight310.49 g/mol
Exact Mass310.12
IUPAC Name1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NCC1SCCc2ccccc21
InChIInChI=1S/C15H22N2OS2/c1-19-9-4-8-16-15(18)17-11-14-13-6-3-2-5-12(13)7-10-20-14/h2-3,5-6,14H,4,7-11H2,1H3,(H2,16,17,18)
InChIKeyBCTWPJFQIWMAMI-UHFFFAOYSA-N
XLogP3.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid
CID 122005228
1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 71977279
1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide
CID 91644077
2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
CID 122005232
3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
CID 97065895
2-amino-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2-(oxan-4-yl)acetamide
CID 120795350
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 127696924
3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 97089197
(3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935716
1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
CID 111481712
N-[3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethylcarbamoylamino)propyl]-2-methylpropanamide
CID 75390041

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea (CID 155944930) is 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)NCC1SCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea?
The InChIKey is BCTWPJFQIWMAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS2/c1-19-9-4-8-16-15(18)17-11-14-13-6-3-2-5-12(13)7-10-20-14/h2-3,5-6,14H,4,7-11H2,1H3,(H2,16,17,18).
What are the key properties of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea?
1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea has a molecular weight of 310.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 155944930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).