1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea

C21H26ClN3O2S — CID 8788390

IUPAC1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
SMILESCOc1ccc([C@H](CNC(=S)Nc2ccc(C)c(Cl)c2)N2CCOCC2)cc1
InChIInChI=1S/C21H26ClN3O2S/c1-15-3-6-17(13-19(15)22)24-21(28)23-14-20(25-9-11-27-12-10-25)16-4-7-18(26-2)8-5-16/h3-8,13,20H,9-12,14H2,1-2H3,(H2,23,24,28)/t20-/m0/s1
InChIKeyFCSUCLSFRNHFHE-FQEVSTJZSA-N
MW419.98 g/mol
LogP4.02
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea (PubChem CID 8788390) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
PubChem CID8788390
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
SMILESCOc1ccc([C@H](CNC(=S)Nc2ccc(C)c(Cl)c2)N2CCOCC2)cc1
InChIInChI=1S/C21H26ClN3O2S/c1-15-3-6-17(13-19(15)22)24-21(28)23-14-20(25-9-11-27-12-10-25)16-4-7-18(26-2)8-5-16/h3-8,13,20H,9-12,14H2,1-2H3,(H2,23,24,28)/t20-/m0/s1
InChIKeyFCSUCLSFRNHFHE-FQEVSTJZSA-N
XLogP4.02
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788342
1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea
CID 8683659
1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-prop-2-enylthiourea
CID 51559955
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
N'-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]oxamide
CID 18589313
1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8683575
2-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 18161625
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 27057461
ethyl N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]carbamate
CID 112502614
3-methoxy-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 18161673
3-(3,4-difluorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-oxopropanamide
CID 158930249
2-(2,5-dimethylphenyl)sulfanyl-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 30318962

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea (CID 8788390) is 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea is COc1ccc([C@H](CNC(=S)Nc2ccc(C)c(Cl)c2)N2CCOCC2)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea?
The InChIKey is FCSUCLSFRNHFHE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-15-3-6-17(13-19(15)22)24-21(28)23-14-20(25-9-11-27-12-10-25)16-4-7-18(26-2)8-5-16/h3-8,13,20H,9-12,14H2,1-2H3,(H2,23,24,28)/t20-/m0/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea has a molecular weight of 419.98 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea is sourced from PubChem (CID 8788390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).