2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide

C14H15BrN2S2 — CID 106010373

IUPAC2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
SMILESCCc1ccc(CNc2ccc(C(N)=S)c(Br)c2)s1
InChIInChI=1S/C14H15BrN2S2/c1-2-10-4-5-11(19-10)8-17-9-3-6-12(14(16)18)13(15)7-9/h3-7,17H,2,8H2,1H3,(H2,16,18)
InChIKeyDNTDVGSMYXZGPH-UHFFFAOYSA-N
MW355.33 g/mol
LogP4.32
Rot. Bonds5

About 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide

2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide (PubChem CID 106010373) has the molecular formula C14H15BrN2S2 and a molecular weight of 355.33 g/mol. Its IUPAC name is 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
PubChem CID106010373
Molecular FormulaC14H15BrN2S2
Molecular Weight355.33 g/mol
Exact Mass353.99
IUPAC Name2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
SMILESCCc1ccc(CNc2ccc(C(N)=S)c(Br)c2)s1
InChIInChI=1S/C14H15BrN2S2/c1-2-10-4-5-11(19-10)8-17-9-3-6-12(14(16)18)13(15)7-9/h3-7,17H,2,8H2,1H3,(H2,16,18)
InChIKeyDNTDVGSMYXZGPH-UHFFFAOYSA-N
XLogP4.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(5-ethylthiophen-2-yl)methylamino]benzamide
CID 62346089
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
4-[(5-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 106010377
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107277802
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
CID 107277738
6-bromo-N-[(5-ethylthiophen-2-yl)methyl]naphthalen-2-amine
CID 81260087
2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 107277746
2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
CID 107277358
2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107277676
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107278051

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide (CID 106010373) is 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide is CCc1ccc(CNc2ccc(C(N)=S)c(Br)c2)s1.
What is the InChIKey of 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is DNTDVGSMYXZGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S2/c1-2-10-4-5-11(19-10)8-17-9-3-6-12(14(16)18)13(15)7-9/h3-7,17H,2,8H2,1H3,(H2,16,18).
What are the key properties of 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide?
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 355.33 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 106010373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).