1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea

C22H27N3OS — CID 133216915

IUPAC1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCCN2c3ccccc3CC2C)c1
InChIInChI=1S/C22H27N3OS/c1-3-14-26-20-10-6-9-19(16-20)24-22(27)23-12-7-13-25-17(2)15-18-8-4-5-11-21(18)25/h3-6,8-11,16-17H,1,7,12-15H2,2H3,(H2,23,24,27)
InChIKeyHAQNHDHHWUQCEJ-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.38
Rot. Bonds8

About 1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea

1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 133216915) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID133216915
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCCN2c3ccccc3CC2C)c1
InChIInChI=1S/C22H27N3OS/c1-3-14-26-20-10-6-9-19(16-20)24-22(27)23-12-7-13-25-17(2)15-18-8-4-5-11-21(18)25/h3-6,8-11,16-17H,1,7,12-15H2,2H3,(H2,23,24,27)
InChIKeyHAQNHDHHWUQCEJ-UHFFFAOYSA-N
XLogP4.38
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 100740469
methyl 3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 125047844
1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
CID 100739845
methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216899
1-(2-ethoxyphenyl)-3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
CID 125048440
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 133216864
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100686869
N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide
CID 100740727
1-(2-chlorophenyl)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]thiourea
CID 133216865
1-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 125048128
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 133216915) is 1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NCCCN2c3ccccc3CC2C)c1.
What is the InChIKey of 1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is HAQNHDHHWUQCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-3-14-26-20-10-6-9-19(16-20)24-22(27)23-12-7-13-25-17(2)15-18-8-4-5-11-21(18)25/h3-6,8-11,16-17H,1,7,12-15H2,2H3,(H2,23,24,27).
What are the key properties of 1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 381.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 133216915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).