3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea

C19H23N3OS — CID 97089197

IUPAC3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC[C@H](c1cccnc1)N(C)C(=O)NC[C@H]1SCCc2ccccc21
InChIInChI=1S/C19H23N3OS/c1-14(16-7-5-10-20-12-16)22(2)19(23)21-13-18-17-8-4-3-6-15(17)9-11-24-18/h3-8,10,12,14,18H,9,11,13H2,1-2H3,(H,21,23)/t14-,18-/m1/s1
InChIKeyMIUJWFPUMDKMNV-RDTXWAMCSA-N
MW341.48 g/mol
LogP3.81
Rot. Bonds4

About 3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea

3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea (PubChem CID 97089197) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea
PubChem CID97089197
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC[C@H](c1cccnc1)N(C)C(=O)NC[C@H]1SCCc2ccccc21
InChIInChI=1S/C19H23N3OS/c1-14(16-7-5-10-20-12-16)22(2)19(23)21-13-18-17-8-4-3-6-15(17)9-11-24-18/h3-8,10,12,14,18H,9,11,13H2,1-2H3,(H,21,23)/t14-,18-/m1/s1
InChIKeyMIUJWFPUMDKMNV-RDTXWAMCSA-N
XLogP3.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
CID 97065895
1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 71977279
3-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95774462
3-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95762797
1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea
CID 155944930
1-methyl-3-[2-(1-phenylpyrazol-3-yl)ethyl]-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95316390
3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 97089202
3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95239166
1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide
CID 91644077
2-amino-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2-(oxan-4-yl)acetamide
CID 120795350
3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95264423
1-methyl-3-[(6-propoxy-3-pyridinyl)methyl]-1-(1-pyridin-3-ylethyl)urea
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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea (CID 97089197) is 3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea is C[C@H](c1cccnc1)N(C)C(=O)NC[C@H]1SCCc2ccccc21.
What is the InChIKey of 3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea?
The InChIKey is MIUJWFPUMDKMNV-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-14(16-7-5-10-20-12-16)22(2)19(23)21-13-18-17-8-4-3-6-15(17)9-11-24-18/h3-8,10,12,14,18H,9,11,13H2,1-2H3,(H,21,23)/t14-,18-/m1/s1.
What are the key properties of 3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea?
3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea has a molecular weight of 341.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 97089197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).