N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine

C15H22BrNS — CID 79947859

IUPACN-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine
SMILESCc1cc(Br)cc(C)c1NC1CSCCC1(C)C
InChIInChI=1S/C15H22BrNS/c1-10-7-12(16)8-11(2)14(10)17-13-9-18-6-5-15(13,3)4/h7-8,13,17H,5-6,9H2,1-4H3
InChIKeyVVBKBSLBVQSIIT-UHFFFAOYSA-N
MW328.32 g/mol
LogP5.01
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine

N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine (PubChem CID 79947859) has the molecular formula C15H22BrNS and a molecular weight of 328.32 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine
PubChem CID79947859
Molecular FormulaC15H22BrNS
Molecular Weight328.32 g/mol
Exact Mass327.07
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine
SMILESCc1cc(Br)cc(C)c1NC1CSCCC1(C)C
InChIInChI=1S/C15H22BrNS/c1-10-7-12(16)8-11(2)14(10)17-13-9-18-6-5-15(13,3)4/h7-8,13,17H,5-6,9H2,1-4H3
InChIKeyVVBKBSLBVQSIIT-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.32
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine (CID 79947859) is N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine is Cc1cc(Br)cc(C)c1NC1CSCCC1(C)C.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine?
The InChIKey is VVBKBSLBVQSIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNS/c1-10-7-12(16)8-11(2)14(10)17-13-9-18-6-5-15(13,3)4/h7-8,13,17H,5-6,9H2,1-4H3.
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine?
N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine has a molecular weight of 328.32 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79947859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).