4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide

C14H15BrN2S2 — CID 114902958

IUPAC4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
SMILESCCC(Nc1cc(Br)ccc1C(N)=S)c1cccs1
InChIInChI=1S/C14H15BrN2S2/c1-2-11(13-4-3-7-19-13)17-12-8-9(15)5-6-10(12)14(16)18/h3-8,11,17H,2H2,1H3,(H2,16,18)
InChIKeyBLQOCVJVNJMCJX-UHFFFAOYSA-N
MW355.33 g/mol
LogP4.71
Rot. Bonds5

About 4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide

4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide (PubChem CID 114902958) has the molecular formula C14H15BrN2S2 and a molecular weight of 355.33 g/mol. Its IUPAC name is 4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
PubChem CID114902958
Molecular FormulaC14H15BrN2S2
Molecular Weight355.33 g/mol
Exact Mass353.99
IUPAC Name4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
SMILESCCC(Nc1cc(Br)ccc1C(N)=S)c1cccs1
InChIInChI=1S/C14H15BrN2S2/c1-2-11(13-4-3-7-19-13)17-12-8-9(15)5-6-10(12)14(16)18/h3-8,11,17H,2H2,1H3,(H2,16,18)
InChIKeyBLQOCVJVNJMCJX-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
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-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
CID 107534858
4-bromo-2-N-(1-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 65343285
5-methyl-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
CID 107928719
2,4-dibromo-N-(1-thiophen-2-ylpropyl)aniline
CID 43683003
4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid
CID 114907313
2-(1-thiophen-2-ylpropylamino)pyridine-4-carbothioamide
CID 54964485
4-bromo-2-fluoro-N-(1-thiophen-2-ylpropyl)benzamide
CID 61072638
2-bromo-4-chloro-N-(1-thiophen-2-ylpropyl)aniline
CID 81264228
4-methoxy-2-(1-thiophen-2-ylpropylamino)benzoic acid
CID 81304393
3-methyl-4-(1-thiophen-2-ylpropylamino)benzamide
CID 43706677
2-(difluoromethyl)-1-N-(1-thiophen-2-ylpropyl)benzene-1,4-diamine
CID 63734094
2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide
CID 114902916

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide (CID 114902958) is 4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide is CCC(Nc1cc(Br)ccc1C(N)=S)c1cccs1.
What is the InChIKey of 4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide?
The InChIKey is BLQOCVJVNJMCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S2/c1-2-11(13-4-3-7-19-13)17-12-8-9(15)5-6-10(12)14(16)18/h3-8,11,17H,2H2,1H3,(H2,16,18).
What are the key properties of 4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide?
4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide has a molecular weight of 355.33 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 114902958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).