3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C26H34N4OS — CID 53204633

IUPAC3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)c1C
InChIInChI=1S/C26H34N4OS/c1-20-8-6-10-24(21(20)2)27-26(32)30(13-7-12-29-14-16-31-17-15-29)19-22-18-28(3)25-11-5-4-9-23(22)25/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,27,32)
InChIKeyZRGYQIDVESJMLT-UHFFFAOYSA-N
MW450.65 g/mol
LogP4.72
Rot. Bonds7

About 3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 53204633) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID53204633
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)c1C
InChIInChI=1S/C26H34N4OS/c1-20-8-6-10-24(21(20)2)27-26(32)30(13-7-12-29-14-16-31-17-15-29)19-22-18-28(3)25-11-5-4-9-23(22)25/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,27,32)
InChIKeyZRGYQIDVESJMLT-UHFFFAOYSA-N
XLogP4.72
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 53204635
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4625166
1-[(5-methylfuran-2-yl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3659368
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4192966
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 6621129
2-(1-methylindol-3-yl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
CID 56536378
1-[(2-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)thiourea
CID 3293098
1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 53204633) is 3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is ZRGYQIDVESJMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-20-8-6-10-24(21(20)2)27-26(32)30(13-7-12-29-14-16-31-17-15-29)19-22-18-28(3)25-11-5-4-9-23(22)25/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,27,32).
What are the key properties of 3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 450.65 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 53204633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).