4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide

C14H20BrN3S — CID 114902704

IUPAC4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
SMILESCCCN1CCN(c2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C14H20BrN3S/c1-2-5-17-6-8-18(9-7-17)13-10-11(15)3-4-12(13)14(16)19/h3-4,10H,2,5-9H2,1H3,(H2,16,19)
InChIKeyCGQXUMRXSYPXCU-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.62
Rot. Bonds4

About 4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide

4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 114902704) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
PubChem CID114902704
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
SMILESCCCN1CCN(c2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C14H20BrN3S/c1-2-5-17-6-8-18(9-7-17)13-10-11(15)3-4-12(13)14(16)19/h3-4,10H,2,5-9H2,1H3,(H2,16,19)
InChIKeyCGQXUMRXSYPXCU-UHFFFAOYSA-N
XLogP2.62
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.62
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

2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 82804418
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 63087443
5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114891528
4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide
CID 114903552
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 114903189
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide (CID 114902704) is 4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide is CCCN1CCN(c2cc(Br)ccc2C(N)=S)CC1.
What is the InChIKey of 4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is CGQXUMRXSYPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-2-5-17-6-8-18(9-7-17)13-10-11(15)3-4-12(13)14(16)19/h3-4,10H,2,5-9H2,1H3,(H2,16,19).
What are the key properties of 4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide?
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 342.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114902704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).