1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea

C21H27ClN3OS+ — CID 8696315

IUPAC1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C21H26ClN3OS/c1-15-18(22)9-6-10-19(15)24-21(27)23-16(2)20(17-7-4-3-5-8-17)25-11-13-26-14-12-25/h3-10,16,20H,11-14H2,1-2H3,(H2,23,24,27)/p+1/t16-,20-/m1/s1
InChIKeyRENWWFJYEJFLQK-OXQOHEQNSA-O
MW404.99 g/mol
LogP2.98
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea

1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea (PubChem CID 8696315) has the molecular formula C21H27ClN3OS+ and a molecular weight of 404.99 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
PubChem CID8696315
Molecular FormulaC21H27ClN3OS+
Molecular Weight404.99 g/mol
Exact Mass404.16
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C21H26ClN3OS/c1-15-18(22)9-6-10-19(15)24-21(27)23-16(2)20(17-7-4-3-5-8-17)25-11-13-26-14-12-25/h3-10,16,20H,11-14H2,1-2H3,(H2,23,24,27)/p+1/t16-,20-/m1/s1
InChIKeyRENWWFJYEJFLQK-OXQOHEQNSA-O
XLogP2.98
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 2326099
1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696323
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656636
1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149913
1-(4-ethoxyphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656522
1-(4-ethoxyphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656513
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8563529
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea
CID 8679200
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149814
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylurea
CID 2325919

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea (CID 8696315) is 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea is Cc1c(Cl)cccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The InChIKey is RENWWFJYEJFLQK-OXQOHEQNSA-O. The full InChI is InChI=1S/C21H26ClN3OS/c1-15-18(22)9-6-10-19(15)24-21(27)23-16(2)20(17-7-4-3-5-8-17)25-11-13-26-14-12-25/h3-10,16,20H,11-14H2,1-2H3,(H2,23,24,27)/p+1/t16-,20-/m1/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea has a molecular weight of 404.99 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 8696315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).