2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide

C7H5BrClFN2S — CID 135148681

IUPAC2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)c(Br)c(F)c1N
InChIInChI=1S/C7H5BrClFN2S/c8-4-3(9)1-2(7(12)13)6(11)5(4)10/h1H,11H2,(H2,12,13)
InChIKeyASAGMSRVLSOSSP-UHFFFAOYSA-N
MW283.55 g/mol
LogP2.46
Rot. Bonds1

About 2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide

2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide (PubChem CID 135148681) has the molecular formula C7H5BrClFN2S and a molecular weight of 283.55 g/mol. Its IUPAC name is 2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide
PubChem CID135148681
Molecular FormulaC7H5BrClFN2S
Molecular Weight283.55 g/mol
Exact Mass281.90
IUPAC Name2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)c(Br)c(F)c1N
InChIInChI=1S/C7H5BrClFN2S/c8-4-3(9)1-2(7(12)13)6(11)5(4)10/h1H,11H2,(H2,12,13)
InChIKeyASAGMSRVLSOSSP-UHFFFAOYSA-N
XLogP2.46
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide (CID 135148681) is 2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide is NC(=S)c1cc(Cl)c(Br)c(F)c1N.
What is the InChIKey of 2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide?
The InChIKey is ASAGMSRVLSOSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClFN2S/c8-4-3(9)1-2(7(12)13)6(11)5(4)10/h1H,11H2,(H2,12,13).
What are the key properties of 2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide?
2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide has a molecular weight of 283.55 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-chloro-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 135148681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).