3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea

C16H22ClFN2O2S — CID 89204471

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea
SMILESC=CC[C@](C)(C(S)CO)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C16H22ClFN2O2S/c1-4-8-16(2,13(23)10-21)20(3)15(22)19-9-11-6-5-7-12(18)14(11)17/h4-7,13,21,23H,1,8-10H2,2-3H3,(H,19,22)/t13?,16-/m1/s1
InChIKeyGUMGVNTWJQDKFH-FQNRMIAFSA-N
MW360.88 g/mol
LogP3.25
Rot. Bonds7

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea

3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea (PubChem CID 89204471) has the molecular formula C16H22ClFN2O2S and a molecular weight of 360.88 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea
PubChem CID89204471
Molecular FormulaC16H22ClFN2O2S
Molecular Weight360.88 g/mol
Exact Mass360.11
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea
SMILESC=CC[C@](C)(C(S)CO)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C16H22ClFN2O2S/c1-4-8-16(2,13(23)10-21)20(3)15(22)19-9-11-6-5-7-12(18)14(11)17/h4-7,13,21,23H,1,8-10H2,2-3H3,(H,19,22)/t13?,16-/m1/s1
InChIKeyGUMGVNTWJQDKFH-FQNRMIAFSA-N
XLogP3.25
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.88
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Chlorophenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 72128180
N-[(2-chloro-4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 57670326
(S)-3-(2-chloro-3-fluorobenzyl)-1-(1-hydroxypent-4-en-2-yl)-1-methylurea
CID 57947623
1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
CID 57947834
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-1-methylurea
CID 57948065
3-[(2-Chloro-3-fluorophenyl)methyl]-1-(1-hydroxypent-4-en-2-yl)-1-methylurea
CID 66622559
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-5-hydroxypent-4-en-2-yl]-1-methylurea
CID 68414083
3-[(2-Chloro-3-fluorophenyl)methyl]-1-(5-hydroxypent-4-en-2-yl)-1-methylurea
CID 68414085
1-(5-Azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
CID 76654978
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea
CID 87431464
1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
CID 89204464
1-[(2S)-5-amino-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
CID 90243257

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea (CID 89204471) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea is C=CC[C@](C)(C(S)CO)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea?
The InChIKey is GUMGVNTWJQDKFH-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H22ClFN2O2S/c1-4-8-16(2,13(23)10-21)20(3)15(22)19-9-11-6-5-7-12(18)14(11)17/h4-7,13,21,23H,1,8-10H2,2-3H3,(H,19,22)/t13?,16-/m1/s1.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea?
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea has a molecular weight of 360.88 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea is sourced from PubChem (CID 89204471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).