2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide

C14H18BrN3S — CID 114882091

IUPAC2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N1CCN(C2CC2)CC1
InChIInChI=1S/C14H18BrN3S/c15-11-2-1-3-12(13(11)14(16)19)18-8-6-17(7-9-18)10-4-5-10/h1-3,10H,4-9H2,(H2,16,19)
InChIKeyLLTYRPIAUCEGAM-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.37
Rot. Bonds3

About 2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide

2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 114882091) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
PubChem CID114882091
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N1CCN(C2CC2)CC1
InChIInChI=1S/C14H18BrN3S/c15-11-2-1-3-12(13(11)14(16)19)18-8-6-17(7-9-18)10-4-5-10/h1-3,10H,4-9H2,(H2,16,19)
InChIKeyLLTYRPIAUCEGAM-UHFFFAOYSA-N
XLogP2.37
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.37
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-(azetidin-1-yl)-6-bromobenzenecarbothioamide
CID 130547148
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79515253
2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882048
2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 61443000
2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide
CID 114882193
2-bromo-6-(3-propylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882699
2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114882760
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
CID 102726457
2-chloro-6-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 61441756
2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882512
2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide
CID 114882310
3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide
CID 82786930

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide (CID 114882091) is 2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide is NC(=S)c1c(Br)cccc1N1CCN(C2CC2)CC1.
What is the InChIKey of 2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is LLTYRPIAUCEGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c15-11-2-1-3-12(13(11)14(16)19)18-8-6-17(7-9-18)10-4-5-10/h1-3,10H,4-9H2,(H2,16,19).
What are the key properties of 2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide?
2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 340.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114882091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).