1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea

C17H25BrFN3S — CID 133154863

IUPAC1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea
SMILESCC1CC(C)CN(CCCNC(=S)Nc2ccc(Br)cc2F)C1
InChIInChI=1S/C17H25BrFN3S/c1-12-8-13(2)11-22(10-12)7-3-6-20-17(23)21-16-5-4-14(18)9-15(16)19/h4-5,9,12-13H,3,6-8,10-11H2,1-2H3,(H2,20,21,23)
InChIKeyQUWBDHHIBJLCQQ-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.24
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea (PubChem CID 133154863) has the molecular formula C17H25BrFN3S and a molecular weight of 402.38 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea
PubChem CID133154863
Molecular FormulaC17H25BrFN3S
Molecular Weight402.38 g/mol
Exact Mass401.09
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea
SMILESCC1CC(C)CN(CCCNC(=S)Nc2ccc(Br)cc2F)C1
InChIInChI=1S/C17H25BrFN3S/c1-12-8-13(2)11-22(10-12)7-3-6-20-17(23)21-16-5-4-14(18)9-15(16)19/h4-5,9,12-13H,3,6-8,10-11H2,1-2H3,(H2,20,21,23)
InChIKeyQUWBDHHIBJLCQQ-UHFFFAOYSA-N
XLogP4.24
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.24
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-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
CID 133216794
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate
CID 133216774
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100736490
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea
CID 100602819
2-bromo-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-fluorobenzamide
CID 47038122
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea
CID 2206354
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100737512

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea (CID 133154863) is 1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea is CC1CC(C)CN(CCCNC(=S)Nc2ccc(Br)cc2F)C1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea?
The InChIKey is QUWBDHHIBJLCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN3S/c1-12-8-13(2)11-22(10-12)7-3-6-20-17(23)21-16-5-4-14(18)9-15(16)19/h4-5,9,12-13H,3,6-8,10-11H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea has a molecular weight of 402.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 133154863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).