4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide

C15H22BrN3S — CID 19291660

IUPAC4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C15H22BrN3S/c1-2-7-17-15(20)19-10-8-18(9-11-19)12-13-5-3-4-6-14(13)16/h3-6H,2,7-12H2,1H3,(H,17,20)
InChIKeyMOISJDNLRJCCRM-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.85
Rot. Bonds4

About 4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide

4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide (PubChem CID 19291660) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
PubChem CID19291660
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C15H22BrN3S/c1-2-7-17-15(20)19-10-8-18(9-11-19)12-13-5-3-4-6-14(13)16/h3-6H,2,7-12H2,1H3,(H,17,20)
InChIKeyMOISJDNLRJCCRM-UHFFFAOYSA-N
XLogP2.85
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 19291665
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19291663
N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 19293379
4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291667
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19574293
N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291268
4-[(2-methylphenyl)methyl]-N-propylpiperazine-1-carboxamide
CID 47120804
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293444
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide (CID 19291660) is 4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide is CCCNC(=S)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide?
The InChIKey is MOISJDNLRJCCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-2-7-17-15(20)19-10-8-18(9-11-19)12-13-5-3-4-6-14(13)16/h3-6H,2,7-12H2,1H3,(H,17,20).
What are the key properties of 4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide?
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide has a molecular weight of 356.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 19291660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).