3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C25H31ClN4O2S — CID 12004930

IUPAC3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIInChI=1S/C25H31ClN4O2S/c1-28-17-19(21-6-3-4-7-23(21)28)18-30(11-5-10-29-12-14-32-15-13-29)25(33)27-22-16-20(26)8-9-24(22)31-2/h3-4,6-9,16-17H,5,10-15,18H2,1-2H3,(H,27,33)
InChIKeySSVSRXVQUKQNCA-UHFFFAOYSA-N
MW487.07 g/mol
LogP4.76
Rot. Bonds8

About 3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 12004930) has the molecular formula C25H31ClN4O2S and a molecular weight of 487.07 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID12004930
Molecular FormulaC25H31ClN4O2S
Molecular Weight487.07 g/mol
Exact Mass486.19
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIInChI=1S/C25H31ClN4O2S/c1-28-17-19(21-6-3-4-7-23(21)28)18-30(11-5-10-29-12-14-32-15-13-29)25(33)27-22-16-20(26)8-9-24(22)31-2/h3-4,6-9,16-17H,5,10-15,18H2,1-2H3,(H,27,33)
InChIKeySSVSRXVQUKQNCA-UHFFFAOYSA-N
XLogP4.76
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.07
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Chloro-2-methoxyphenyl)-3-quinolin-4-ylurea
CID 44533589
1-[3-[(7-Chloroquinolin-4-yl)amino]propyl]-3-(2-methoxyphenyl)urea
CID 44544375
1-[3-[(7-Chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
CID 44544468
8-chloro-N-(2-methoxyphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 660649
1-(4-Methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-YL)ethyl]-3-[(pyridin-3-YL)methyl]thiourea
CID 2157718
N-(2-chlorobenzyl)-N'-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4086559
N-(5-chloro-2-methoxyphenyl)-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4602454
3-{4-[4-(5-Chloro-2-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11775515
1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxy-1H-indole-3-carboximidamide
CID 11957184
N'-(4-methoxyphenyl)-N-[(1-methyl-1H-indol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)thiourea
CID 12004900
N'-(2-ethoxyphenyl)-N-[(1-methyl-1H-indol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)thiourea
CID 12004918
N'-(4-ethoxyphenyl)-N-[(1-methyl-1H-indol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)thiourea
CID 12004926

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 12004930) is 3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is COc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is SSVSRXVQUKQNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2S/c1-28-17-19(21-6-3-4-7-23(21)28)18-30(11-5-10-29-12-14-32-15-13-29)25(33)27-22-16-20(26)8-9-24(22)31-2/h3-4,6-9,16-17H,5,10-15,18H2,1-2H3,(H,27,33).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 487.07 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 12004930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).