3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide

C12H17BrN2S — CID 82805163

IUPAC3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
SMILESCCCC(C)Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H17BrN2S/c1-3-4-8(2)15-11-6-5-9(12(14)16)7-10(11)13/h5-8,15H,3-4H2,1-2H3,(H2,14,16)
InChIKeyOTZRPXFASAHTAY-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.68
Rot. Bonds5

About 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide

3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide (PubChem CID 82805163) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
PubChem CID82805163
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
SMILESCCCC(C)Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H17BrN2S/c1-3-4-8(2)15-11-6-5-9(12(14)16)7-10(11)13/h5-8,15H,3-4H2,1-2H3,(H2,14,16)
InChIKeyOTZRPXFASAHTAY-UHFFFAOYSA-N
XLogP3.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 82804835
3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
CID 82804851
3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
CID 82804341
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
3-bromo-4-(pentan-2-ylamino)benzenesulfonamide
CID 43745707
3-bromo-4-(heptan-2-ylamino)benzoic acid
CID 82800896
3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide
CID 113494011
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 82786388

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide (CID 82805163) is 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide is CCCC(C)Nc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide?
The InChIKey is OTZRPXFASAHTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-3-4-8(2)15-11-6-5-9(12(14)16)7-10(11)13/h5-8,15H,3-4H2,1-2H3,(H2,14,16).
What are the key properties of 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide?
3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide has a molecular weight of 301.25 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 82805163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).