N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine

C12H15BrClNO2S — CID 83230750

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C12H15BrClNO2S/c13-11-6-9(3-4-12(11)14)7-15-10-2-1-5-18(16,17)8-10/h3-4,6,10,15H,1-2,5,7-8H2
InChIKeyZJQJQPGNTDDANF-UHFFFAOYSA-N
MW352.68 g/mol
LogP2.77
Rot. Bonds3

About N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine

N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 83230750) has the molecular formula C12H15BrClNO2S and a molecular weight of 352.68 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
PubChem CID83230750
Molecular FormulaC12H15BrClNO2S
Molecular Weight352.68 g/mol
Exact Mass350.97
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C12H15BrClNO2S/c13-11-6-9(3-4-12(11)14)7-15-10-2-1-5-18(16,17)8-10/h3-4,6,10,15H,1-2,5,7-8H2
InChIKeyZJQJQPGNTDDANF-UHFFFAOYSA-N
XLogP2.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine
CID 83235550
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 104796937
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115908020
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 56824101

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine (CID 83230750) is N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCc2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is ZJQJQPGNTDDANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2S/c13-11-6-9(3-4-12(11)14)7-15-10-2-1-5-18(16,17)8-10/h3-4,6,10,15H,1-2,5,7-8H2.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine?
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 352.68 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 83230750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).