1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea

C21H26FN3S — CID 155536116

IUPAC1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea
SMILESCC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIInChI=1S/C21H26FN3S/c1-21(2,3)14-23-20(26)24-18-8-9-19-16(12-18)10-11-25(19)13-15-4-6-17(22)7-5-15/h4-9,12H,10-11,13-14H2,1-3H3,(H2,23,24,26)
InChIKeyKXQYKIJQWCBWAP-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.72
Rot. Bonds4

About 1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea

1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea (PubChem CID 155536116) has the molecular formula C21H26FN3S and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea
PubChem CID155536116
Molecular FormulaC21H26FN3S
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC Name1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea
SMILESCC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIInChI=1S/C21H26FN3S/c1-21(2,3)14-23-20(26)24-18-8-9-19-16(12-18)10-11-25(19)13-15-4-6-17(22)7-5-15/h4-9,12H,10-11,13-14H2,1-3H3,(H2,23,24,26)
InChIKeyKXQYKIJQWCBWAP-UHFFFAOYSA-N
XLogP4.72
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea (CID 155536116) is 1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea is CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea?
The InChIKey is KXQYKIJQWCBWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3S/c1-21(2,3)14-23-20(26)24-18-8-9-19-16(12-18)10-11-25(19)13-15-4-6-17(22)7-5-15/h4-9,12H,10-11,13-14H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea?
1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea has a molecular weight of 371.53 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]thiourea is sourced from PubChem (CID 155536116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).