1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea

C16H24BrN3S — CID 100631402

IUPAC1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
SMILESCC1CCN(CCCNC(=S)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H24BrN3S/c1-13-7-11-20(12-8-13)10-2-9-18-16(21)19-15-5-3-14(17)4-6-15/h3-6,13H,2,7-12H2,1H3,(H2,18,19,21)
InChIKeyLLSDRIZRWDJCQL-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.86
Rot. Bonds5

About 1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea

1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 100631402) has the molecular formula C16H24BrN3S and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
PubChem CID100631402
Molecular FormulaC16H24BrN3S
Molecular Weight370.36 g/mol
Exact Mass369.09
IUPAC Name1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
SMILESCC1CCN(CCCNC(=S)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H24BrN3S/c1-13-7-11-20(12-8-13)10-2-9-18-16(21)19-15-5-3-14(17)4-6-15/h3-6,13H,2,7-12H2,1H3,(H2,18,19,21)
InChIKeyLLSDRIZRWDJCQL-UHFFFAOYSA-N
XLogP3.86
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.86
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-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100632100
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 94497077
1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 92541853
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 125048481
1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]thiourea
CID 17382313
methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 100631697
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088
5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide
CID 55847749

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea (CID 100631402) is 1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea is CC1CCN(CCCNC(=S)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The InChIKey is LLSDRIZRWDJCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3S/c1-13-7-11-20(12-8-13)10-2-9-18-16(21)19-15-5-3-14(17)4-6-15/h3-6,13H,2,7-12H2,1H3,(H2,18,19,21).
What are the key properties of 1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea has a molecular weight of 370.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 100631402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).