4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide

C13H17BrN2O2S — CID 114903512

IUPAC4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
SMILESCOC1(CNc2cc(Br)ccc2C(N)=S)CCOC1
InChIInChI=1S/C13H17BrN2O2S/c1-17-13(4-5-18-8-13)7-16-11-6-9(14)2-3-10(11)12(15)19/h2-3,6,16H,4-5,7-8H2,1H3,(H2,15,19)
InChIKeyNHUVHEZFVPKULD-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.30
Rot. Bonds5

About 4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide

4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide (PubChem CID 114903512) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
PubChem CID114903512
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
SMILESCOC1(CNc2cc(Br)ccc2C(N)=S)CCOC1
InChIInChI=1S/C13H17BrN2O2S/c1-17-13(4-5-18-8-13)7-16-11-6-9(14)2-3-10(11)12(15)19/h2-3,6,16H,4-5,7-8H2,1H3,(H2,15,19)
InChIKeyNHUVHEZFVPKULD-UHFFFAOYSA-N
XLogP2.30
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
CID 104705560
4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
CID 104761878
3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
CID 104761872
3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 104761871
2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide
CID 114767963
7-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 104762658
2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyridine-3-carbothioamide
CID 104761865
4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide
CID 107164143
5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide
CID 104761862
2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 104762729
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104706001
4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine
CID 104758953

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide (CID 114903512) is 4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide is COC1(CNc2cc(Br)ccc2C(N)=S)CCOC1.
What is the InChIKey of 4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is NHUVHEZFVPKULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-17-13(4-5-18-8-13)7-16-11-6-9(14)2-3-10(11)12(15)19/h2-3,6,16H,4-5,7-8H2,1H3,(H2,15,19).
What are the key properties of 4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide?
4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 345.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114903512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).