3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide

C15H17BrN2S2 — CID 82805024

IUPAC3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
SMILESCc1cc(C(C)Nc2ccc(C(N)=S)cc2Br)c(C)s1
InChIInChI=1S/C15H17BrN2S2/c1-8-6-12(10(3)20-8)9(2)18-14-5-4-11(15(17)19)7-13(14)16/h4-7,9,18H,1-3H3,(H2,17,19)
InChIKeyDZFQKQPWIHOPHA-UHFFFAOYSA-N
MW369.35 g/mol
LogP4.93
Rot. Bonds4

About 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide

3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide (PubChem CID 82805024) has the molecular formula C15H17BrN2S2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
PubChem CID82805024
Molecular FormulaC15H17BrN2S2
Molecular Weight369.35 g/mol
Exact Mass368.00
IUPAC Name3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
SMILESCc1cc(C(C)Nc2ccc(C(N)=S)cc2Br)c(C)s1
InChIInChI=1S/C15H17BrN2S2/c1-8-6-12(10(3)20-8)9(2)18-14-5-4-11(15(17)19)7-13(14)16/h4-7,9,18H,1-3H3,(H2,17,19)
InChIKeyDZFQKQPWIHOPHA-UHFFFAOYSA-N
XLogP4.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide (CID 82805024) is 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide is Cc1cc(C(C)Nc2ccc(C(N)=S)cc2Br)c(C)s1.
What is the InChIKey of 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide?
The InChIKey is DZFQKQPWIHOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S2/c1-8-6-12(10(3)20-8)9(2)18-14-5-4-11(15(17)19)7-13(14)16/h4-7,9,18H,1-3H3,(H2,17,19).
What are the key properties of 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide?
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide has a molecular weight of 369.35 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 82805024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).