3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea

C15H21BrN4OS — CID 9236248

IUPAC3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea
SMILESCN1CCN(C(=O)CN(C)C(=S)Nc2cccc(Br)c2)CC1
InChIInChI=1S/C15H21BrN4OS/c1-18-6-8-20(9-7-18)14(21)11-19(2)15(22)17-13-5-3-4-12(16)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,17,22)
InChIKeyBMEOAZFDIQOAGV-UHFFFAOYSA-N
MW385.33 g/mol
LogP1.85
Rot. Bonds3

About 3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea

3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea (PubChem CID 9236248) has the molecular formula C15H21BrN4OS and a molecular weight of 385.33 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea
PubChem CID9236248
Molecular FormulaC15H21BrN4OS
Molecular Weight385.33 g/mol
Exact Mass384.06
IUPAC Name3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea
SMILESCN1CCN(C(=O)CN(C)C(=S)Nc2cccc(Br)c2)CC1
InChIInChI=1S/C15H21BrN4OS/c1-18-6-8-20(9-7-18)14(21)11-19(2)15(22)17-13-5-3-4-12(16)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,17,22)
InChIKeyBMEOAZFDIQOAGV-UHFFFAOYSA-N
XLogP1.85
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea
CID 9235525
N-(3-bromophenyl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942837
1-methyl-3-(3-methylphenyl)-1-(2-oxo-2-piperazin-1-ylethyl)urea
CID 43604055
2-(3-acetylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 108995450
N-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944416
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366
2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide
CID 9236752
N-(3-bromophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 18086174
N-(3-bromophenyl)-2-[(1,4-dimethylpiperidin-4-yl)methylamino]acetamide
CID 107163619
methyl 2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]acetate
CID 60660384
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
[4-(3-bromoanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208197

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea?
The IUPAC name of 3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea (CID 9236248) is 3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea.
What is the SMILES notation for 3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea?
The canonical SMILES for 3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea is CN1CCN(C(=O)CN(C)C(=S)Nc2cccc(Br)c2)CC1.
What is the InChIKey of 3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea?
The InChIKey is BMEOAZFDIQOAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4OS/c1-18-6-8-20(9-7-18)14(21)11-19(2)15(22)17-13-5-3-4-12(16)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,17,22).
What are the key properties of 3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea?
3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea has a molecular weight of 385.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea is sourced from PubChem (CID 9236248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).