3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C21H27ClN2O4S — CID 2803722

IUPAC3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOCCCN(Cc1cc(OC)c(OC)c(OC)c1)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C21H27ClN2O4S/c1-25-10-6-9-24(21(29)23-17-8-5-7-16(22)13-17)14-15-11-18(26-2)20(28-4)19(12-15)27-3/h5,7-8,11-13H,6,9-10,14H2,1-4H3,(H,23,29)
InChIKeyBGYICCOYBKZBLJ-UHFFFAOYSA-N
MW438.98 g/mol
LogP4.60
Rot. Bonds10

About 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 2803722) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID2803722
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOCCCN(Cc1cc(OC)c(OC)c(OC)c1)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C21H27ClN2O4S/c1-25-10-6-9-24(21(29)23-17-8-5-7-16(22)13-17)14-15-11-18(26-2)20(28-4)19(12-15)27-3/h5,7-8,11-13H,6,9-10,14H2,1-4H3,(H,23,29)
InChIKeyBGYICCOYBKZBLJ-UHFFFAOYSA-N
XLogP4.60
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
CID 2134298
N-(3-chloro-4-fluorophenyl)-N'-(3,4-dimethoxybenzyl)thiourea
CID 1297290
N-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 1858385
3-(3-Chlorophenyl)-1-(3,4-dimethoxybenzyl)-1-[3-(morpholin-4-yl)propyl]urea
CID 664234
1-(3-Chlorophenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 1377242
1-(3-Chloro-4-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
CID 2085123
1-(3-Chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
CID 2104180
1-(3-Chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
CID 2109466
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 3307845
3-(3-Chloro-4-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
CID 4168029
4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 25111145
1-(4-Chloro-phenyl)-4-(3,4,5-trimethoxy-phenyl)-1,3-dihydro-imidazol-2-one
CID 44446873

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 2803722) is 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COCCCN(Cc1cc(OC)c(OC)c(OC)c1)C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is BGYICCOYBKZBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-25-10-6-9-24(21(29)23-17-8-5-7-16(22)13-17)14-15-11-18(26-2)20(28-4)19(12-15)27-3/h5,7-8,11-13H,6,9-10,14H2,1-4H3,(H,23,29).
What are the key properties of 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 438.98 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 2803722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).