2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide

C13H17BrN2S — CID 114100289

IUPAC2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide
SMILESCCC1(CNc2cccc(Br)c2C(N)=S)CC1
InChIInChI=1S/C13H17BrN2S/c1-2-13(6-7-13)8-16-10-5-3-4-9(14)11(10)12(15)17/h3-5,16H,2,6-8H2,1H3,(H2,15,17)
InChIKeySYXIXVQEMPIIIU-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.69
Rot. Bonds5

About 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide

2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide (PubChem CID 114100289) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide
PubChem CID114100289
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide
SMILESCCC1(CNc2cccc(Br)c2C(N)=S)CC1
InChIInChI=1S/C13H17BrN2S/c1-2-13(6-7-13)8-16-10-5-3-4-9(14)11(10)12(15)17/h3-5,16H,2,6-8H2,1H3,(H2,15,17)
InChIKeySYXIXVQEMPIIIU-UHFFFAOYSA-N
XLogP3.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide (CID 114100289) is 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide is CCC1(CNc2cccc(Br)c2C(N)=S)CC1.
What is the InChIKey of 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide?
The InChIKey is SYXIXVQEMPIIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-2-13(6-7-13)8-16-10-5-3-4-9(14)11(10)12(15)17/h3-5,16H,2,6-8H2,1H3,(H2,15,17).
What are the key properties of 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide?
2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide has a molecular weight of 313.26 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114100289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).