1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea

C20H24ClN3O2S — CID 100749481

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)cc1Cl
InChIInChI=1S/C20H24ClN3O2S/c1-25-19-7-6-17(12-18(19)21)23-20(27)22-13-15-4-2-3-5-16(15)14-24-8-10-26-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H2,22,23,27)
InChIKeyOXYZMOHZYNBTRA-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.67
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea

1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea (PubChem CID 100749481) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
PubChem CID100749481
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)cc1Cl
InChIInChI=1S/C20H24ClN3O2S/c1-25-19-7-6-17(12-18(19)21)23-20(27)22-13-15-4-2-3-5-16(15)14-24-8-10-26-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H2,22,23,27)
InChIKeyOXYZMOHZYNBTRA-UHFFFAOYSA-N
XLogP3.67
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.67
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-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 8599945
1-(3-chloro-4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8618840
1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033549
4-amino-5-chloro-2-methoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide;dihydrochloride
CID 119834795
1-(2,6-difluorophenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 100749554
1-(2-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 27869107
1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea
CID 1124392
1-(3-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 94516313
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749616
4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17427270
1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 3593529
N-[(2-methoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)aniline
CID 110452175

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea (CID 100749481) is 1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea is COc1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea?
The InChIKey is OXYZMOHZYNBTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-25-19-7-6-17(12-18(19)21)23-20(27)22-13-15-4-2-3-5-16(15)14-24-8-10-26-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H2,22,23,27).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea?
1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea has a molecular weight of 405.95 g/mol, XLogP of 3.67, 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-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 100749481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).