2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide

C15H13BrF2N2S — CID 106264042

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1c(F)ccc(Br)c1F)c1ccccc1C(N)=S
InChIInChI=1S/C15H13BrF2N2S/c1-20(13-5-3-2-4-9(13)15(19)21)8-10-12(17)7-6-11(16)14(10)18/h2-7H,8H2,1H3,(H2,19,21)
InChIKeyPSPFSWVIOXBEAX-UHFFFAOYSA-N
MW371.25 g/mol
LogP4.00
Rot. Bonds4

About 2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide

2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 106264042) has the molecular formula C15H13BrF2N2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID106264042
Molecular FormulaC15H13BrF2N2S
Molecular Weight371.25 g/mol
Exact Mass370.00
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1c(F)ccc(Br)c1F)c1ccccc1C(N)=S
InChIInChI=1S/C15H13BrF2N2S/c1-20(13-5-3-2-4-9(13)15(19)21)8-10-12(17)7-6-11(16)14(10)18/h2-7H,8H2,1H3,(H2,19,21)
InChIKeyPSPFSWVIOXBEAX-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Cambridge id 5258404
CID 1376831
4-Bromo-1-fluoro-2-(phenylaminomethyl)benzene
CID 28424084
N-(4-bromophenyl)-3-fluorobenzenecarbothioamide
CID 21629340
N-(4-bromophenyl)-4-fluorobenzenecarbothioamide
CID 21629349
N-benzyl-4-bromo-2-fluoro-N-methylaniline
CID 130055990
Benzenecarbothioamide, 3-bromo-N-phenyl-
CID 3001419
Benzenecarbothioamide, 3-bromo-N-(4-methylphenyl)-
CID 3001420
[(3-Bromophenyl)methyl](4-fluorophenyl)amine
CID 964416
1-[(3-bromophenyl)methyl]-N-(3-fluorophenyl)piperidin-4-amine
CID 4541415
N-[(3-bromophenyl)methyl]-3-fluoroaniline
CID 28455759
N-[(3-bromophenyl)methyl]-2-fluoroaniline
CID 28468341
N-[(3-bromophenyl)methyl]-2-fluoro-N-methylaniline
CID 55194321

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide (CID 106264042) is 2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1c(F)ccc(Br)c1F)c1ccccc1C(N)=S.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is PSPFSWVIOXBEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2S/c1-20(13-5-3-2-4-9(13)15(19)21)8-10-12(17)7-6-11(16)14(10)18/h2-7H,8H2,1H3,(H2,19,21).
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide?
2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 371.25 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 106264042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).