1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea

C19H19ClF3N3S — CID 100678642

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NCCCN2CCc3ccccc32)ccc1Cl
InChIInChI=1S/C19H19ClF3N3S/c20-16-7-6-14(12-15(16)19(21,22)23)25-18(27)24-9-3-10-26-11-8-13-4-1-2-5-17(13)26/h1-2,4-7,12H,3,8-11H2,(H2,24,25,27)
InChIKeyJWSNPYRYDSKTRX-UHFFFAOYSA-N
MW413.90 g/mol
LogP5.10
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea (PubChem CID 100678642) has the molecular formula C19H19ClF3N3S and a molecular weight of 413.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea
PubChem CID100678642
Molecular FormulaC19H19ClF3N3S
Molecular Weight413.90 g/mol
Exact Mass413.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NCCCN2CCc3ccccc32)ccc1Cl
InChIInChI=1S/C19H19ClF3N3S/c20-16-7-6-14(12-15(16)19(21,22)23)25-18(27)24-9-3-10-26-11-8-13-4-1-2-5-17(13)26/h1-2,4-7,12H,3,8-11H2,(H2,24,25,27)
InChIKeyJWSNPYRYDSKTRX-UHFFFAOYSA-N
XLogP5.10
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_A(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
CID 100678118
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157
1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea
CID 100741827
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
CID 43895066
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
CID 100742115
methyl N-[4-[3-(2,3-dihydroindol-1-yl)propylcarbamoylamino]phenyl]carbamate
CID 71893155
methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216899
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100742318
N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine
CID 29275975
N-[3-(2,3-dihydroindol-1-yl)propyl]cyclopropanamine
CID 60867490
N-[3-(2,3-dihydroindol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 112820602

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea (CID 100678642) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea is FC(F)(F)c1cc(NC(=S)NCCCN2CCc3ccccc32)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea?
The InChIKey is JWSNPYRYDSKTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3S/c20-16-7-6-14(12-15(16)19(21,22)23)25-18(27)24-9-3-10-26-11-8-13-4-1-2-5-17(13)26/h1-2,4-7,12H,3,8-11H2,(H2,24,25,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea has a molecular weight of 413.90 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea is sourced from PubChem (CID 100678642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).