1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C20H25ClN3O2S+ — CID 8767433

IUPAC1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCc1cccc(Oc2ccc(Cl)cc2NC(=S)NCC[NH+]2CCOCC2)c1
InChIInChI=1S/C20H24ClN3O2S/c1-15-3-2-4-17(13-15)26-19-6-5-16(21)14-18(19)23-20(27)22-7-8-24-9-11-25-12-10-24/h2-6,13-14H,7-12H2,1H3,(H2,22,23,27)/p+1
InChIKeyHZTZVRUUDIHVEU-UHFFFAOYSA-O
MW406.96 g/mol
LogP2.64
Rot. Bonds6

About 1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8767433) has the molecular formula C20H25ClN3O2S+ and a molecular weight of 406.96 g/mol. Its IUPAC name is 1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8767433
Molecular FormulaC20H25ClN3O2S+
Molecular Weight406.96 g/mol
Exact Mass406.14
IUPAC Name1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCc1cccc(Oc2ccc(Cl)cc2NC(=S)NCC[NH+]2CCOCC2)c1
InChIInChI=1S/C20H24ClN3O2S/c1-15-3-2-4-17(13-15)26-19-6-5-16(21)14-18(19)23-20(27)22-7-8-24-9-11-25-12-10-24/h2-6,13-14H,7-12H2,1H3,(H2,22,23,27)/p+1
InChIKeyHZTZVRUUDIHVEU-UHFFFAOYSA-O
XLogP2.64
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
(2R)-N-[5-chloro-2-(3-methylphenoxy)phenyl]oxolane-2-carboxamide
CID 9171691
N-[5-chloro-2-(3-methylphenoxy)phenyl]-2-thiophen-2-ylacetamide
CID 2465492
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8676518
1-(5-chloro-2-phenoxyphenyl)-3-(3-methoxyphenyl)thiourea
CID 1290351
N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
CID 8790841
1-(5-chloro-2-phenoxyphenyl)-3-(furan-2-ylmethyl)thiourea
CID 17312760
1-[5-chloro-2-(3-methylphenoxy)phenyl]-N-methylmethanamine
CID 114855634

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8767433) is 1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is Cc1cccc(Oc2ccc(Cl)cc2NC(=S)NCC[NH+]2CCOCC2)c1.
What is the InChIKey of 1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is HZTZVRUUDIHVEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O2S/c1-15-3-2-4-17(13-15)26-19-6-5-16(21)14-18(19)23-20(27)22-7-8-24-9-11-25-12-10-24/h2-6,13-14H,7-12H2,1H3,(H2,22,23,27)/p+1.
What are the key properties of 1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 406.96 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8767433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).