3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide

C14H15BrN2S2 — CID 82804851

IUPAC3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(Cc1cccs1)Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H15BrN2S2/c1-9(7-11-3-2-6-19-11)17-13-5-4-10(14(16)18)8-12(13)15/h2-6,8-9,17H,7H2,1H3,(H2,16,18)
InChIKeyWGTWOZIGZLTAGL-UHFFFAOYSA-N
MW355.33 g/mol
LogP4.19
Rot. Bonds5

About 3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide

3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide (PubChem CID 82804851) has the molecular formula C14H15BrN2S2 and a molecular weight of 355.33 g/mol. Its IUPAC name is 3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
PubChem CID82804851
Molecular FormulaC14H15BrN2S2
Molecular Weight355.33 g/mol
Exact Mass353.99
IUPAC Name3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(Cc1cccs1)Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H15BrN2S2/c1-9(7-11-3-2-6-19-11)17-13-5-4-10(14(16)18)8-12(13)15/h2-6,8-9,17H,7H2,1H3,(H2,16,18)
InChIKeyWGTWOZIGZLTAGL-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
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

3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
CID 82805163
4-methyl-2-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
CID 63292576
2-methyl-6-(1-thiophen-2-ylpropan-2-ylamino)pyridine-4-carbothioamide
CID 114767664
3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 82804835
3-amino-N,N-dimethyl-4-(1-thiophen-2-ylpropan-2-ylamino)benzamide
CID 82990505
3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 63293665
3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 82804954
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
5-amino-2-(1-thiophen-2-ylpropan-2-ylamino)benzonitrile
CID 55170409
2-bromo-6-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 114888224
3-bromo-4-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 79467456
3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
CID 63086944

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide (CID 82804851) is 3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide is CC(Cc1cccs1)Nc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide?
The InChIKey is WGTWOZIGZLTAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S2/c1-9(7-11-3-2-6-19-11)17-13-5-4-10(14(16)18)8-12(13)15/h2-6,8-9,17H,7H2,1H3,(H2,16,18).
What are the key properties of 3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide?
3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide has a molecular weight of 355.33 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 82804851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).