1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea

C21H27N3S — CID 100739845

IUPAC1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCCCN2c3ccccc3C[C@@H]2C)c1
InChIInChI=1S/C21H27N3S/c1-15-11-16(2)13-19(12-15)23-21(25)22-9-6-10-24-17(3)14-18-7-4-5-8-20(18)24/h4-5,7-8,11-13,17H,6,9-10,14H2,1-3H3,(H2,22,23,25)/t17-/m0/s1
InChIKeyVVZJGYXDYKDOIR-KRWDZBQOSA-N
MW353.54 g/mol
LogP4.43
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea

1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea (PubChem CID 100739845) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
PubChem CID100739845
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCCCN2c3ccccc3C[C@@H]2C)c1
InChIInChI=1S/C21H27N3S/c1-15-11-16(2)13-19(12-15)23-21(25)22-9-6-10-24-17(3)14-18-7-4-5-8-20(18)24/h4-5,7-8,11-13,17H,6,9-10,14H2,1-3H3,(H2,22,23,25)/t17-/m0/s1
InChIKeyVVZJGYXDYKDOIR-KRWDZBQOSA-N
XLogP4.43
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(2-chlorophenyl)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]thiourea
CID 133216865
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 133216864
1-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 125048128
N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide
CID 100740727
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
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-(3-prop-2-enoxyphenyl)thiourea
CID 133216915
ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216906
2,4-dimethyl-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]benzamide
CID 125059686
N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-(4-phenylphenyl)acetamide
CID 100517277

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea (CID 100739845) is 1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea is Cc1cc(C)cc(NC(=S)NCCCN2c3ccccc3C[C@@H]2C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea?
The InChIKey is VVZJGYXDYKDOIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3S/c1-15-11-16(2)13-19(12-15)23-21(25)22-9-6-10-24-17(3)14-18-7-4-5-8-20(18)24/h4-5,7-8,11-13,17H,6,9-10,14H2,1-3H3,(H2,22,23,25)/t17-/m0/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea?
1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea has a molecular weight of 353.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea is sourced from PubChem (CID 100739845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).