1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea

C18H23N3O2S — CID 6924142

IUPAC1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESC[C@@H]1CN(c2ccc(NC(=S)NCc3ccco3)cc2)C[C@@H](C)O1
InChIInChI=1S/C18H23N3O2S/c1-13-11-21(12-14(2)23-13)16-7-5-15(6-8-16)20-18(24)19-10-17-4-3-9-22-17/h3-9,13-14H,10-12H2,1-2H3,(H2,19,20,24)/t13-,14-/m1/s1
InChIKeyIIDONZOYLIWLMU-ZIAGYGMSSA-N
MW345.47 g/mol
LogP3.38
Rot. Bonds4

About 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea

1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 6924142) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID6924142
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESC[C@@H]1CN(c2ccc(NC(=S)NCc3ccco3)cc2)C[C@@H](C)O1
InChIInChI=1S/C18H23N3O2S/c1-13-11-21(12-14(2)23-13)16-7-5-15(6-8-16)20-18(24)19-10-17-4-3-9-22-17/h3-9,13-14H,10-12H2,1-2H3,(H2,19,20,24)/t13-,14-/m1/s1
InChIKeyIIDONZOYLIWLMU-ZIAGYGMSSA-N
XLogP3.38
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea
CID 8626316
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
O-methyl N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]carbamothioate
CID 6934493
N-(furan-2-ylmethyl)-2,6-dimethylmorpholine-4-carboxamide
CID 47125598
4-(furan-2-ylmethylcarbamothioylamino)-N-methylbenzamide
CID 8628684
2-(2,6-dimethylmorpholin-4-yl)-N-(furan-2-ylmethyl)-2-oxoacetamide
CID 108503950
1-[4-(4-ethoxyphenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
CID 7944393
N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide
CID 19649192
1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 2954454
1-(furan-2-ylmethyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619132
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778719
1-(furan-2-ylmethyl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563698

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea (CID 6924142) is 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea is C[C@@H]1CN(c2ccc(NC(=S)NCc3ccco3)cc2)C[C@@H](C)O1.
What is the InChIKey of 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is IIDONZOYLIWLMU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-11-21(12-14(2)23-13)16-7-5-15(6-8-16)20-18(24)19-10-17-4-3-9-22-17/h3-9,13-14H,10-12H2,1-2H3,(H2,19,20,24)/t13-,14-/m1/s1.
What are the key properties of 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea?
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 345.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 6924142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).